WebMO Job Summary
245: TMM_C7H6O3Fe, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
6
FeO
3
Symmetry
C3
Basis
6-31G(d)
RB3LYP Energy
-1759.66735825 Hartree
ZPE
0.115588 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1759.540577 Hartree
Enthalpy
-1759.539633 Hartree
Free Energy
-1759.588098 Hartree
C
v
41.126 cal/mol-K
Entropy
102.003 cal/mol-K
Dipole Moment
1.6631 Debye
Server
localhost (1254)
CPU time
853.7 sec
Geometry Sequence Energies
Step
Energy
0
-1759.41047599
1
-1759.51074317
2
-1759.58467280
3
-1759.62996857
4
-1759.65897485
5
-1759.66494012
6
-1759.66595575
7
-1759.66687804
8
-1759.66726068
9
-1759.66734416
10
-1759.66735513
11
-1759.66735738
12
-1759.66735800
13
-1759.66735825
14
-1759.66735825
15
-1759.66735825
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.99271
0.03311324129
b
0.96061
0.03204250055
c
0.96061
0.03204250055
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
85.1578
0.0825
2
E
85.1578
0.0825
3
?A
97.5505
0.0002
4
?A
100.3035
0.5622
5
E
126.8412
0.0171
6
E
126.8419
0.0171
7
E
363.5137
0.2794
8
E
363.5138
0.2794
9
?A
401.8396
0.0735
10
?A
430.4270
0.0000
11
E
448.7951
2.7239
12
E
448.7954
2.7242
13
E
469.1975
1.5526
14
E
469.1975
1.5524
15
?A
503.3660
0.6714
16
E
515.9304
5.1738
17
E
515.9306
5.1738
18
E
589.0587
100.3704
19
E
589.0588
100.3695
20
?A
619.2510
97.9261
21
?A
806.1509
0.0000
22
?A
821.8463
18.0399
23
E
864.9966
1.6680
24
E
864.9967
1.6682
25
?A
957.6209
5.3167
26
E
964.0400
10.7071
27
E
964.0401
10.7074
28
?A
988.0693
0.0000
29
?A
1050.3458
0.1546
30
E
1064.3417
0.4179
31
E
1064.3419
0.4180
32
E
1393.3431
0.0857
33
E
1393.3431
0.0857
34
E
1538.4477
8.0351
35
E
1538.4477
8.0351
36
?A
1553.7724
0.3862
37
E
2095.0256
841.8146
38
E
2095.0256
841.8164
39
?A
2149.0845
615.5986
40
E
3161.1363
8.0007
41
E
3161.1363
8.0004
42
?A
3166.1356
3.8144
43
?A
3242.2435
0.0000
44
E
3244.8522
8.3136
45
E
3244.8522
8.3122
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL