WebMO Job Summary
124365: 11. m,m-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
-869.06234151 Hartree
ZPE
0.150178 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-868.898373 Hartree
Enthalpy
-868.897429 Hartree
Free Energy
-868.954796 Hartree
C
v
49.049 cal/mol-K
Entropy
120.740 cal/mol-K
Dipole Moment
4.6282 Debye
Server
batch (126804)
CPU time
50409.8 sec
Geometry Sequence Energies
Step
Energy
0
-869.061079379
1
-869.061951879
2
-869.043826367
3
-869.062169821
4
-869.062303035
5
-869.059049468
6
-869.062322634
7
-869.062322126
8
-869.062336237
9
-869.062340950
10
-869.062341456
11
-869.062341510
12
-869.062341510
13
-869.062341510
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.58847
0.01962924631
b
0.41223
0.01375051270
c
0.24279
0.00809860267
Partial Charges
Atom
Symbol
Charge
1
C
-0.228386
2
O
-0.304486
3
C
0.648986
4
C
0.450213
5
C
-0.826329
6
C
0.266297
7
C
0.022239
8
C
0.239928
9
C
-0.516369
10
H
0.212243
11
N
-0.012356
12
O
-0.122990
13
O
-0.107928
14
H
0.227351
15
N
-0.015658
16
O
-0.123692
17
O
-0.101672
18
H
0.222654
19
O
-0.450859
20
H
0.167185
21
H
0.176813
22
H
0.176817
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
43.5875
0.4618
2
A
45.6979
0.1850
3
A
48.1483
0.8027
4
A
88.7150
1.7649
5
A
107.3015
0.6624
6
A
150.2528
10.1351
7
A
157.6815
2.9344
8
A
178.7100
0.7342
9
A
204.7929
0.0269
10
A
228.2108
1.1625
11
A
264.9930
5.5844
12
A
322.9616
1.3282
13
A
349.8890
8.4352
14
A
367.9037
0.3738
15
A
382.1174
8.4626
16
A
471.0812
0.0289
17
A
484.6086
0.1561
18
A
513.9572
5.4135
19
A
540.3197
6.5139
20
A
616.0412
0.1916
21
A
634.9288
3.9536
22
A
747.8296
33.9606
23
A
760.7860
62.5386
24
A
764.0543
58.2854
25
A
805.0276
0.0222
26
A
808.7851
1.8096
27
A
854.8421
7.2276
28
A
931.7423
9.1491
29
A
958.5841
15.9416
30
A
962.8247
23.9671
31
A
976.1307
3.5702
32
A
999.5441
2.0587
33
A
1026.7609
0.2348
34
A
1053.2092
34.0057
35
A
1100.0962
71.3606
36
A
1133.7263
14.4217
37
A
1190.2921
1.0475
38
A
1210.7083
85.1061
39
A
1245.3270
71.1211
40
A
1253.8778
11.3786
41
A
1341.4833
418.2356
42
A
1364.5039
72.9434
43
A
1458.4672
350.7177
44
A
1470.4309
119.4098
45
A
1481.4024
7.2946
46
A
1488.5133
13.5324
47
A
1494.5012
11.6298
48
A
1505.9932
13.7310
49
A
1518.2623
35.0918
50
A
1661.4220
50.7462
51
A
1669.7797
153.8113
52
A
1703.6463
122.6541
53
A
1728.1598
299.1517
54
A
1841.9220
277.2770
55
A
3090.3118
22.1752
56
A
3176.6649
7.4854
57
A
3189.5128
3.2462
58
A
3233.0025
20.8492
59
A
3251.9271
22.0206
60
A
3264.4058
35.1137
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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