WebMO Job Summary
124408: 11. o,o-dinitromethyl 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
6
N
2
O
6
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-869.047686179 Hartree
ZPE
0.150343 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-868.883720 Hartree
Enthalpy
-868.882776 Hartree
Free Energy
-868.939064 Hartree
C
v
48.962 cal/mol-K
Entropy
118.469 cal/mol-K
Dipole Moment
4.0237 Debye
Server
batch (126848)
CPU time
71343 sec
Geometry Sequence Energies
Step
Energy
0
-869.033564963
1
-869.037734518
2
-869.042473955
3
-869.041896406
4
-869.045039960
5
-869.046903929
6
-869.046762913
7
-869.047326969
8
-869.047435407
9
-869.047568813
10
-869.047583689
11
-869.047677146
12
-869.047682348
13
-869.047685011
14
-869.047685459
15
-869.047686178
16
-869.047686179
17
-869.047686179
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.71084
0.02371107014
b
0.56230
0.01875630907
c
0.33999
0.01134084567
Partial Charges
Atom
Symbol
Charge
1
C
-0.231468
2
O
-0.154913
3
C
-0.369783
4
C
1.408400
5
C
0.106501
6
C
-0.570382
7
C
-0.115147
8
C
-0.579508
9
C
0.116753
10
N
0.074764
11
O
-0.134942
12
O
-0.118179
13
H
0.180352
14
H
0.147524
15
H
0.181529
16
N
0.111358
17
O
-0.157090
18
O
-0.115070
19
O
-0.308125
20
H
0.162755
21
H
0.181797
22
H
0.182874
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
32.9170
1.6378
2
A
56.1791
2.9870
3
A
67.9380
2.6378
4
A
77.0259
2.9389
5
A
150.3784
1.8474
6
A
161.0352
0.1860
7
A
181.4464
2.5613
8
A
189.4636
0.6099
9
A
214.5772
0.0993
10
A
239.9201
0.3154
11
A
277.6967
2.8282
12
A
307.0207
6.1146
13
A
324.1825
3.9626
14
A
371.1434
8.4541
15
A
393.6437
2.1466
16
A
416.9574
4.7526
17
A
454.1724
2.7043
18
A
563.8707
2.1266
19
A
581.9164
3.9015
20
A
594.8790
7.7550
21
A
713.4338
1.7397
22
A
723.3664
7.8142
23
A
745.8130
59.0800
24
A
779.9060
44.8116
25
A
784.2429
21.1894
26
A
804.3535
1.3183
27
A
856.2054
9.2906
28
A
869.4278
7.5758
29
A
877.5993
5.9279
30
A
961.9265
56.6204
31
A
978.3077
0.3888
32
A
1023.7175
12.5532
33
A
1027.1298
2.6938
34
A
1106.1227
36.0793
35
A
1160.9986
47.9749
36
A
1187.7052
2.1092
37
A
1190.4034
0.8890
38
A
1197.4257
7.3013
39
A
1237.1268
7.8288
40
A
1241.0582
9.3202
41
A
1339.4057
406.5878
42
A
1343.2682
8.3030
43
A
1459.9764
350.4335
44
A
1469.8811
75.8777
45
A
1483.7287
17.0227
46
A
1495.4077
2.6121
47
A
1501.3845
8.1285
48
A
1508.8461
10.1981
49
A
1516.9781
31.0082
50
A
1648.7460
18.4032
51
A
1669.4182
271.7752
52
A
1698.5990
268.3695
53
A
1722.4968
205.2479
54
A
1865.2495
283.2677
55
A
3088.9813
21.2104
56
A
3172.0116
5.1139
57
A
3202.7116
5.7492
58
A
3212.8546
0.2835
59
A
3233.3294
12.2535
60
A
3237.1381
5.6665
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON