WebMO Job Summary
124364: 11. o-nitromethyl benzoate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
7
NO
4
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-664.562170518 Hartree
ZPE
0.147278 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-664.403672 Hartree
Enthalpy
-664.402728 Hartree
Free Energy
-664.453045 Hartree
C
v
40.565 cal/mol-K
Entropy
105.901 cal/mol-K
Dipole Moment
3.8202 Debye
Server
batch (126803)
CPU time
33048.3 sec
Geometry Sequence Energies
Step
Energy
0
-664.561983547
1
-664.559023021
2
-664.562076268
3
-664.560922762
4
-664.562098314
5
-664.562127067
6
-664.562142228
7
-664.562167584
8
-664.562169306
9
-664.562170237
10
-664.562170518
11
-664.562170518
12
-664.562170518
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.17398
0.03915975765
b
0.76978
0.02567709692
c
0.51281
0.01710550037
Partial Charges
Atom
Symbol
Charge
1
C
-0.265027
2
O
-0.220699
3
C
0.168729
4
C
1.347633
5
C
-0.698825
6
C
-0.068668
7
C
-0.246207
8
C
-0.072628
9
C
-0.488196
10
H
0.160496
11
H
0.139280
12
H
0.139007
13
H
0.167332
14
N
0.060132
15
O
-0.126163
16
O
-0.122590
17
O
-0.395822
18
H
0.164538
19
H
0.183023
20
H
0.174656
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
43.6428
2.2988
2
A
79.0270
2.3636
3
A
87.8295
3.4917
4
A
119.5735
0.7763
5
A
150.5270
0.3915
6
A
161.2554
0.3369
7
A
251.2209
0.8276
8
A
274.4941
3.8234
9
A
299.1250
3.9476
10
A
337.5992
4.9447
11
A
381.9383
9.2326
12
A
418.5785
1.2546
13
A
428.2469
3.4941
14
A
556.5587
0.5856
15
A
589.4833
6.7745
16
A
668.6218
4.8566
17
A
713.7385
3.8765
18
A
725.7075
15.5795
19
A
761.5321
72.9230
20
A
810.7156
6.3455
21
A
826.5861
8.5707
22
A
855.7073
12.5409
23
A
893.9788
28.2309
24
A
915.6140
0.7437
25
A
990.7012
2.2635
26
A
1024.0376
2.5130
27
A
1027.8181
7.6002
28
A
1075.3472
6.6052
29
A
1111.0416
23.3805
30
A
1171.1397
63.7206
31
A
1180.9858
2.0069
32
A
1183.1045
1.3125
33
A
1194.7814
12.8691
34
A
1233.4589
22.2773
35
A
1295.2024
73.2789
36
A
1341.8829
100.4327
37
A
1349.1356
234.7941
38
A
1472.6137
211.7560
39
A
1480.4294
35.0457
40
A
1492.0540
12.7769
41
A
1495.9152
12.3202
42
A
1503.3529
17.0504
43
A
1540.0344
6.2652
44
A
1655.1020
24.8753
45
A
1671.6394
214.1433
46
A
1706.2315
152.4791
47
A
1847.8494
289.2823
48
A
3076.5071
23.0790
49
A
3158.1151
7.0814
50
A
3186.3425
5.2867
51
A
3195.4851
1.1585
52
A
3202.1050
0.1759
53
A
3214.1205
1.7410
54
A
3219.9102
3.0150
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519