WebMO Job Summary
347: C7H6O4N2Fe, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
6
FeN
2
O
4
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1944.41589225 Hartree
ZPE
0.131181 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1944.269461 Hartree
Enthalpy
-1944.268516 Hartree
Free Energy
-1944.330330 Hartree
C
v
51.733 cal/mol-K
Entropy
130.097 cal/mol-K
Dipole Moment
7.4100 Debye
Server
localhost (2098)
CPU time
7207.7 sec
Geometry Sequence Energies
Step
Energy
0
-1944.36225817
1
-1944.40356924
2
-1944.41392436
3
-1944.41531098
4
-1944.41541886
5
-1944.41543163
6
-1944.41543769
7
-1944.41544298
8
-1944.41544820
9
-1944.41545263
10
-1944.41545668
11
-1944.41546169
12
-1944.41547410
13
-1944.41548659
14
-1944.41548583
15
-1944.41550989
16
-1944.41561982
17
-1944.41562916
18
-1944.41569283
19
-1944.41563443
20
-1944.41575068
21
-1944.41577175
22
-1944.41576739
23
-1944.41578739
24
-1944.41577450
25
-1944.41580134
26
-1944.41580559
27
-1944.41580756
28
-1944.41580992
29
-1944.41581574
30
-1944.41582650
31
-1944.41584622
32
-1944.41587024
33
-1944.41588423
34
-1944.41588604
35
-1944.41588795
36
-1944.41589205
37
-1944.41589215
38
-1944.41589223
39
-1944.41589225
40
-1944.41589225
41
-1944.41589225
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.85232
0.02843033496
b
0.45079
0.01503673585
c
0.43224
0.01441797445
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
15.9576
0.0121
2
A
37.2304
0.4585
3
A
39.4024
0.4027
4
A
69.4984
1.6238
5
A
87.5105
0.1639
6
A
95.1155
0.0897
7
A
95.7517
0.1503
8
A
100.7273
1.9511
9
A
144.9360
1.6009
10
A
176.8329
8.1182
11
A
250.0572
0.4482
12
A
280.5477
4.0964
13
A
314.3029
0.0775
14
A
390.5301
9.8442
15
A
410.1446
6.6749
16
A
437.8499
4.1503
17
A
452.3014
0.9947
18
A
478.9220
8.9153
19
A
490.6710
7.4831
20
A
494.1462
1.9111
21
A
521.1704
6.6932
22
A
527.2749
6.7101
23
A
550.5700
69.4193
24
A
620.7706
153.5033
25
A
628.0724
121.1814
26
A
642.0226
129.4020
27
A
693.3822
20.9927
28
A
723.9672
6.4069
29
A
896.4800
0.0818
30
A
910.5326
6.3182
31
A
967.9957
0.2962
32
A
1015.0035
14.6957
33
A
1055.7145
7.1900
34
A
1135.7382
1.0079
35
A
1208.5590
43.6737
36
A
1218.1911
6.7302
37
A
1258.3151
5.9391
38
A
1309.7096
63.8280
39
A
1359.6502
119.3705
40
A
1391.7632
18.4062
41
A
1501.9145
80.9664
42
A
1548.6728
66.8439
43
A
1551.7519
60.0784
44
A
1566.3129
114.8603
45
A
2018.7011
1184.6956
46
A
2038.3233
1301.3032
47
A
2069.8247
427.5873
48
A
2130.3305
444.6616
49
A
3047.1536
43.4429
50
A
3050.5902
39.7950
51
A
3116.6852
21.6043
52
A
3126.6732
24.5582
53
A
3654.8302
79.5103
54
A
3662.6523
19.8216
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK