WebMO Job Summary
312: C7H6O6Fe, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
6
FeO
6
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1985.32448576 Hartree
ZPE
0.126591 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1985.181473 Hartree
Enthalpy
-1985.180529 Hartree
Free Energy
-1985.243194 Hartree
C
v
55.031 cal/mol-K
Entropy
131.889 cal/mol-K
Dipole Moment
5.8656 Debye
Server
localhost (6921)
CPU time
31475.2 sec
Geometry Sequence Energies
Step
Energy
0
-1985.14454060
1
-1985.24787722
2
-1985.26972096
3
-1985.29561746
4
-1985.30877066
5
-1985.31106332
6
-1985.31232633
7
-1985.31240181
8
-1985.31245805
9
-1985.31247810
10
-1985.31249264
11
-1985.31252236
12
-1985.31256255
13
-1985.31259848
14
-1985.31262041
15
-1985.31264327
16
-1985.31265346
17
-1985.31265742
18
-1985.31266169
19
-1985.31268753
20
-1985.31320567
21
-1985.27816532
22
-1985.31371462
23
-1985.31331955
24
-1985.31426631
25
-1985.31437729
26
-1985.31450889
27
-1985.31455558
28
-1985.31458837
29
-1985.31461206
30
-1985.31463377
31
-1985.31467725
32
-1985.31478285
33
-1985.26944000
34
-1985.31243371
35
-1985.31482241
36
-1985.31483416
37
-1985.31508977
38
-1985.29870370
39
-1985.31568046
40
-1985.30330497
41
-1985.31701620
42
-1985.29288951
43
-1985.26047625
44
-1985.23374929
45
-1985.31702614
46
-1985.29637778
47
-1985.29902846
48
-1985.31702718
49
-1985.28878234
50
-1985.27727315
51
-1985.24956743
52
-1985.31704987
53
-1985.28806144
54
-1985.31926524
55
-1985.27789388
56
-1985.32077044
57
-1985.32180630
58
-1985.32277331
59
-1985.32292653
60
-1985.32276972
61
-1985.32435594
62
-1985.32436297
63
-1985.32432452
64
-1985.32444075
65
-1985.32446570
66
-1985.32447746
67
-1985.32416835
68
-1985.32448292
69
-1985.32417123
70
-1985.32448451
71
-1985.32447564
72
-1985.32447615
73
-1985.32448093
74
-1985.32448026
75
-1985.32298226
76
-1985.32290647
77
-1985.32448468
78
-1985.32448538
79
-1985.32448565
80
-1985.32448576
81
-1985.32448576
82
-1985.32448576
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.73883
0.02464471605
b
0.51058
0.01703111557
c
0.44871
0.01496735452
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
33.7253
0.0298
2
A
43.9949
0.5401
3
A
54.9619
0.0722
4
A
87.8955
0.9679
5
A
93.8652
0.0821
6
A
102.2929
0.8950
7
A
102.5962
0.4128
8
A
109.1472
0.9678
9
A
157.1720
4.9205
10
A
162.3024
0.2004
11
A
195.1986
0.5192
12
A
228.3397
5.2903
13
A
230.6009
0.2805
14
A
237.0347
2.2403
15
A
311.9742
6.1741
16
A
322.9169
0.2215
17
A
389.1208
1.8310
18
A
399.6728
4.6307
19
A
430.6324
18.8241
20
A
441.4208
18.0494
21
A
451.1920
3.4206
22
A
480.2128
0.5693
23
A
485.7467
10.9460
24
A
525.0276
2.9278
25
A
526.5803
6.0240
26
A
597.1434
30.7545
27
A
625.3653
92.9963
28
A
630.1872
121.4241
29
A
683.6767
17.3637
30
A
701.1798
86.8941
31
A
952.2338
11.3139
32
A
1057.0940
37.8499
33
A
1165.3004
0.7195
34
A
1184.6685
0.4556
35
A
1188.7809
98.1904
36
A
1213.9406
6.8915
37
A
1290.7274
370.3314
38
A
1320.3392
540.6924
39
A
1495.4366
12.6941
40
A
1511.8622
3.5615
41
A
1516.1666
9.0535
42
A
1520.0515
37.1837
43
A
1522.9483
21.6823
44
A
1524.4905
54.0978
45
A
2030.1100
1273.0646
46
A
2051.2492
1049.0596
47
A
2083.6504
536.8594
48
A
2140.2588
400.7923
49
A
3087.7644
25.9975
50
A
3101.7792
24.1271
51
A
3171.4938
12.8277
52
A
3192.7710
11.5953
53
A
3201.1143
9.4274
54
A
3201.7694
3.9355
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET