WebMO Job Summary
242: C8H8O2Fe, 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
8
H
8
FeO
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1723.74121074 Hartree
ZPE
0.139826 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1723.590282 Hartree
Enthalpy
-1723.589338 Hartree
Free Energy
-1723.638625 Hartree
C
v
41.408 cal/mol-K
Entropy
103.733 cal/mol-K
Dipole Moment
2.9621 Debye
Server
localhost (534)
CPU time
3907 sec
Geometry Sequence Energies
Step
Energy
0
-1723.66036704
1
-1723.68329849
2
-1723.71155727
3
-1723.72661082
4
-1723.73832055
5
-1723.73998360
6
-1723.74053844
7
-1723.74086994
8
-1723.74098019
9
-1723.74103268
10
-1723.74105160
11
-1723.74106923
12
-1723.74109299
13
-1723.74111341
14
-1723.74113569
15
-1723.74116436
16
-1723.74119000
17
-1723.74120460
18
-1723.74120796
19
-1723.74120935
20
-1723.74120993
21
-1723.74121008
22
-1723.74121021
23
-1723.74121037
24
-1723.74121059
25
-1723.74121069
26
-1723.74121074
27
-1723.74121074
28
-1723.74121074
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.31970
0.04402045364
b
1.06266
0.03544652214
c
0.85329
0.02846269068
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
48.0653
0.0027
2
A
97.4023
0.2788
3
A
100.3201
0.0241
4
A
115.4688
0.1517
5
A
151.2845
0.0040
6
A
189.2653
0.0047
7
A
216.3798
0.1247
8
A
343.1400
0.0222
9
A
353.4666
1.9010
10
A
384.0422
0.2550
11
A
453.4178
3.6240
12
A
508.5886
2.8645
13
A
514.4722
1.8165
14
A
514.6532
0.1251
15
A
580.0478
61.7801
16
A
588.1525
49.4840
17
A
604.5978
4.5044
18
A
606.2925
13.1556
19
A
644.7477
54.9291
20
A
801.7844
0.0186
21
A
833.5633
17.2616
22
A
847.7206
24.3371
23
A
851.0119
0.2330
24
A
857.7830
10.2243
25
A
862.0235
1.7000
26
A
864.2747
6.5283
27
A
933.3110
0.0142
28
A
941.3571
2.0222
29
A
1029.8351
7.7305
30
A
1046.8416
4.2914
31
A
1090.2084
0.6021
32
A
1095.3614
0.1945
33
A
1147.0480
1.1879
34
A
1296.8859
21.7708
35
A
1304.6604
0.0002
36
A
1410.1151
0.8023
37
A
1413.7906
1.2903
38
A
1477.4134
1.6234
39
A
1491.2673
3.5715
40
A
1504.2938
1.1887
41
A
1506.2302
2.0645
42
A
2066.3640
880.1688
43
A
2107.0793
675.8667
44
A
3032.7486
46.7886
45
A
3109.3395
31.7236
46
A
3112.0010
35.1352
47
A
3252.6046
0.0480
48
A
3257.4571
0.1773
49
A
3268.7900
2.5616
50
A
3269.2223
1.1699
51
A
3280.1326
1.4699
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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