WebMO Job Summary
345: C7H4O4N2Fe, 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
4
FeN
2
O
4
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-1943.2084491 Hartree
ZPE
0.107862 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1943.087032 Hartree
Enthalpy
-1943.086087 Hartree
Free Energy
-1943.142941 Hartree
C
v
47.517 cal/mol-K
Entropy
119.658 cal/mol-K
Dipole Moment
7.0532 Debye
Server
localhost (1746)
CPU time
1513.7 sec
Geometry Sequence Energies
Step
Energy
0
-1943.20735884
1
-1943.20790783
2
-1943.20838955
3
-1943.20842454
4
-1943.20843552
5
-1943.20843870
6
-1943.20844060
7
-1943.20844316
8
-1943.20844696
9
-1943.20844868
10
-1943.20844910
11
-1943.20844910
12
-1943.20844910
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.86680
0.02891333577
b
0.46980
0.01567084119
c
0.44066
0.01469883542
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-17.3685
0.2852
2
A'
35.8487
0.5905
3
A"
40.5968
0.2099
4
A'
70.9152
0.7894
5
A"
84.4000
0.0053
6
A'
92.6911
0.7120
7
A"
95.4401
0.0674
8
A'
97.1151
1.3238
9
A'
212.1747
1.8076
10
A"
255.4210
0.1602
11
A'
279.9071
4.0776
12
A"
315.0463
0.0145
13
A'
403.8641
7.9413
14
A"
408.0883
6.0925
15
A'
452.9002
0.5838
16
A'
463.5160
10.8335
17
A"
488.0146
14.0581
18
A'
494.6478
2.6406
19
A'
518.4413
2.5256
20
A"
523.9714
8.2216
21
A"
601.8872
3.1179
22
A'
611.5484
32.9699
23
A"
628.2723
97.0863
24
A'
643.1678
130.5135
25
A"
649.0947
0.1276
26
A'
672.7238
90.8124
27
A'
708.3717
132.6042
28
A'
741.0760
40.8796
29
A"
820.1828
0.0850
30
A"
933.0540
0.7916
31
A'
950.1553
6.9316
32
A"
1083.7240
43.4896
33
A'
1127.4163
4.9895
34
A'
1154.5050
6.5810
35
A'
1203.5991
8.9057
36
A"
1285.8710
0.0503
37
A"
1422.4430
22.2659
38
A"
1441.0944
13.9730
39
A'
1504.5949
170.9010
40
A'
1641.6149
67.5449
41
A"
2018.5034
1271.8931
42
A'
2033.6508
1166.9477
43
A'
2069.3297
467.3971
44
A'
2129.7347
470.1332
45
A"
3303.3989
2.0362
46
A'
3322.8621
0.1570
47
A"
3654.5484
125.6291
48
A'
3656.6070
1.2263
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND