WebMO Job Summary
124361: 11. m-nitromethyl benzoate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
7
NO
4
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-664.57186366 Hartree
ZPE
0.147388 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-664.413230 Hartree
Enthalpy
-664.412286 Hartree
Free Energy
-664.463199 Hartree
C
v
40.537 cal/mol-K
Entropy
107.156 cal/mol-K
Dipole Moment
5.9942 Debye
Server
batch (126800)
CPU time
15970.3 sec
Geometry Sequence Energies
Step
Energy
0
-664.571176972
1
-664.571808953
2
-664.571859599
3
-664.571863660
4
-664.571863660
5
-664.571863660
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.90706
0.06361267434
b
0.43809
0.01461310945
c
0.35705
0.01190990602
Partial Charges
Atom
Symbol
Charge
1
C
-0.240025
2
O
-0.305689
3
C
0.516020
4
C
0.442166
5
C
-0.328321
6
C
0.094328
7
C
0.067135
8
C
-0.393258
9
C
-0.323185
10
H
0.164495
11
H
0.139006
12
H
0.178645
13
N
-0.034889
14
O
-0.128900
15
O
-0.109619
16
H
0.212158
17
O
-0.458947
18
H
0.161868
19
H
0.173507
20
H
0.173507
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
40.1423
0.4401
2
A"
47.5572
0.0012
3
A"
95.6871
1.4195
4
A'
125.8310
0.0562
5
A"
151.6656
0.2482
6
A"
176.4393
3.5989
7
A"
219.9255
1.5375
8
A'
244.3067
3.7245
9
A'
328.8362
0.3248
10
A'
353.8918
16.7613
11
A'
407.9988
3.0491
12
A"
429.6477
0.3583
13
A"
482.1326
0.0836
14
A'
501.2976
7.7745
15
A'
558.7436
0.3891
16
A'
671.1667
2.1441
17
A"
674.6052
4.2029
18
A'
744.7211
38.0025
19
A"
750.9408
81.8804
20
A"
811.2396
1.4307
21
A"
842.2035
4.0986
22
A'
854.7406
23.5209
23
A'
922.7450
7.9546
24
A"
967.0865
6.7965
25
A"
983.8728
0.5337
26
A"
1022.7607
0.3400
27
A'
1026.7853
0.5289
28
A'
1048.5217
20.2448
29
A'
1115.1230
19.6331
30
A'
1127.4346
8.0326
31
A'
1180.6868
124.2836
32
A"
1187.6289
1.1014
33
A'
1190.7751
15.9651
34
A'
1236.8220
37.7175
35
A'
1308.0207
49.8635
36
A'
1335.4666
460.5055
37
A'
1353.0650
22.7908
38
A'
1465.6622
272.4809
39
A'
1483.0035
6.3621
40
A"
1494.4450
10.8682
41
A'
1495.7354
38.2903
42
A'
1503.6913
11.2224
43
A'
1533.3175
3.8160
44
A'
1659.4305
91.9322
45
A'
1671.8337
60.6920
46
A'
1716.2411
171.9590
47
A'
1835.4649
273.2856
48
A'
3076.2265
25.0922
49
A"
3156.8986
7.9961
50
A'
3186.7320
7.0224
51
A'
3195.1637
0.8728
52
A'
3225.9837
18.6302
53
A'
3228.3775
0.7813
54
A'
3247.2503
6.6013
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain