WebMO Job Summary
124362: 11. p-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
-664.572021595 Hartree
ZPE
0.147498 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-664.413336 Hartree
Enthalpy
-664.412392 Hartree
Free Energy
-664.463005 Hartree
C
v
40.454 cal/mol-K
Entropy
106.523 cal/mol-K
Dipole Moment
4.5259 Debye
Server
batch (126801)
CPU time
15763.7 sec
Geometry Sequence Energies
Step
Energy
0
-664.571400267
1
-664.571972009
2
-664.572017615
3
-664.572021595
4
-664.572021595
5
-664.572021595
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.76936
0.09237590627
b
0.36541
0.01218876560
c
0.32347
0.01078979779
Partial Charges
Atom
Symbol
Charge
1
C
-0.238161
2
O
-0.292724
3
C
0.519068
4
C
0.624330
5
C
-0.501814
6
C
-0.152170
7
C
0.219617
8
C
-0.146103
9
C
-0.501999
10
H
0.162844
11
H
0.177782
12
N
-0.024328
13
O
-0.122834
14
O
-0.124629
15
H
0.179684
16
H
0.171884
17
O
-0.459208
18
H
0.162513
19
H
0.173124
20
H
0.173124
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
50.2660
0.7596
2
A"
62.3490
0.1283
3
A"
67.2113
0.5179
4
A"
131.0963
6.5657
5
A'
131.4433
0.5925
6
A"
181.1730
2.0290
7
A'
258.4170
5.8626
8
A"
275.4261
0.1932
9
A'
287.7320
1.0265
10
A'
350.2572
15.7498
11
A"
420.4412
0.0422
12
A"
468.2123
1.7921
13
A'
474.6642
1.2890
14
A'
522.4334
11.6111
15
A'
552.1838
2.6253
16
A'
643.0856
0.2133
17
A"
685.5280
1.0924
18
A'
734.9195
0.6039
19
A"
754.3215
78.9949
20
A"
816.2409
1.5267
21
A'
850.8100
34.1852
22
A"
866.0392
0.0091
23
A'
899.7501
35.5752
24
A"
909.2011
16.8653
25
A"
1006.2448
0.0581
26
A"
1018.8897
0.2041
27
A'
1027.6769
6.1577
28
A'
1045.7607
21.6619
29
A'
1131.5609
10.6431
30
A'
1148.6358
14.1428
31
A'
1167.5197
81.3079
32
A"
1189.1969
1.1175
33
A'
1205.7086
21.0068
34
A'
1237.6805
25.6119
35
A'
1325.1505
18.9968
36
A'
1337.9996
532.9346
37
A'
1355.2202
84.1525
38
A'
1458.6050
52.0656
39
A'
1463.9657
219.9967
40
A'
1491.2792
25.7959
41
A"
1497.9071
11.0171
42
A'
1503.4681
12.7998
43
A'
1547.5588
2.1797
44
A'
1653.1377
135.7648
45
A'
1683.9790
9.1438
46
A'
1708.4581
205.5391
47
A'
1836.9888
274.2982
48
A'
3075.1038
24.2892
49
A"
3155.6562
8.0264
50
A'
3186.8592
6.7916
51
A'
3210.6665
1.6782
52
A'
3214.0496
4.7163
53
A'
3225.3294
3.6463
54
A'
3240.7242
5.6518
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN