WebMO Job Summary
124366: 11. m,p-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
-869.047492421 Hartree
ZPE
0.150267 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-868.883488 Hartree
Enthalpy
-868.882544 Hartree
Free Energy
-868.939300 Hartree
C
v
49.006 cal/mol-K
Entropy
119.454 cal/mol-K
Dipole Moment
7.8143 Debye
Server
batch (126805)
CPU time
58603.4 sec
Geometry Sequence Energies
Step
Energy
0
-869.046205505
1
-869.043221867
2
-869.046714278
3
-869.043979614
4
-869.047395252
5
-869.047085235
6
-869.047447794
7
-869.045752160
8
-869.047461515
9
-869.047471719
10
-869.047492099
11
-869.047492041
12
-869.047492421
13
-869.047492421
14
-869.047492421
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.08833
0.03630278117
b
0.31039
0.01035349595
c
0.25047
0.00835477989
Partial Charges
Atom
Symbol
Charge
1
C
-0.240629
2
O
-0.295678
3
C
0.557716
4
C
0.493075
5
C
-0.280138
6
C
-0.072934
7
C
0.014889
8
C
0.037327
9
C
-0.520043
10
H
0.172184
11
H
0.170842
12
N
0.082282
13
O
-0.110695
14
O
-0.126751
15
N
0.068418
16
O
-0.132032
17
O
-0.095009
18
H
0.206919
19
O
-0.448129
20
H
0.165449
21
H
0.176561
22
H
0.176377
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
43.2453
0.0792
2
A
47.2141
0.6387
3
A
66.1210
1.6073
4
A
103.7160
0.1140
5
A
116.3152
0.2289
6
A
131.8122
1.8391
7
A
160.4384
4.6014
8
A
188.0548
0.5075
9
A
208.8355
0.7499
10
A
243.0605
4.5437
11
A
260.1190
3.3282
12
A
279.2726
0.3191
13
A
349.2337
17.6700
14
A
361.3178
4.6722
15
A
392.8203
0.5355
16
A
434.2738
0.9688
17
A
494.8823
1.3477
18
A
512.4523
14.1959
19
A
584.1490
3.2185
20
A
631.8539
6.5396
21
A
678.4174
4.7421
22
A
711.4295
4.4850
23
A
756.7120
14.1154
24
A
774.1532
56.4083
25
A
807.2068
1.0047
26
A
813.2421
9.9097
27
A
850.2204
35.5785
28
A
888.3318
51.5368
29
A
892.1799
11.9771
30
A
935.4840
1.2272
31
A
975.4705
8.8019
32
A
1004.8600
1.5317
33
A
1043.7122
20.4534
34
A
1103.1303
0.2055
35
A
1151.9414
11.5391
36
A
1179.6863
4.4370
37
A
1189.4832
1.1002
38
A
1207.0877
95.1191
39
A
1239.6880
48.4928
40
A
1283.0691
41.8761
41
A
1337.5184
513.1083
42
A
1348.7482
29.9876
43
A
1455.5752
83.0970
44
A
1469.9340
124.5963
45
A
1482.4666
207.9884
46
A
1491.6368
5.5185
47
A
1495.8045
11.7833
48
A
1505.9462
11.4772
49
A
1541.7998
8.9068
50
A
1666.4811
44.3940
51
A
1678.1947
142.1150
52
A
1704.4125
475.8743
53
A
1715.2720
59.4097
54
A
1839.8945
265.3048
55
A
3088.3809
22.7472
56
A
3172.7519
7.3879
57
A
3190.3428
4.1969
58
A
3209.2176
2.7791
59
A
3231.7242
7.3450
60
A
3238.8570
14.9684
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python