WebMO Job Summary
146446: C8H9ON acetanilide Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
8
H
9
NO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-440.401941758 Hartree
ZPE
0.154393 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-440.238331 Hartree
Enthalpy
-440.237387 Hartree
Free Energy
-440.283265 Hartree
C
v
34.185 cal/mol-K
Entropy
96.559 cal/mol-K
Dipole Moment
3.5075 Debye
Server
class (147431)
CPU time
2367.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-440.401941758
1
-440.401941758
2
-440.401941758
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.73798
0.12468559166
b
0.77940
0.02599798558
c
0.64751
0.02159860873
Partial Charges
Atom
Symbol
Charge
1
C
-0.631511
2
C
0.667228
3
N
-0.365808
4
C
0.679540
5
C
-0.550029
6
C
-0.091530
7
C
-0.117351
8
C
-0.316852
9
C
0.112448
10
H
0.151898
11
H
0.086962
12
H
0.083141
13
H
0.083345
14
H
0.067785
15
H
0.213769
16
O
-0.480583
17
H
0.149498
18
H
0.149498
19
H
0.108554
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
37.6483
0.5872
2
A"
44.1997
6.3045
3
A"
90.3932
1.5233
4
A'
173.2692
6.6522
5
A"
254.5953
0.2551
6
A'
338.1390
1.7097
7
A'
353.3974
0.5480
8
A"
416.3883
0.0355
9
A"
511.1171
32.0448
10
A"
525.0663
28.2175
11
A'
537.4809
16.6610
12
A"
627.7538
4.4958
13
A'
634.6486
0.7016
14
A'
671.7119
0.8849
15
A"
702.1014
35.1475
16
A"
762.9887
55.5617
17
A"
838.4834
0.0012
18
A'
845.6963
0.9254
19
A"
912.7913
6.2593
20
A'
958.6700
2.2047
21
A"
970.4898
0.2393
22
A"
996.3609
0.8835
23
A'
1012.7966
11.1606
24
A'
1019.7303
9.9011
25
A'
1051.3117
5.5879
26
A"
1051.6715
5.7094
27
A'
1111.1357
8.9669
28
A'
1183.8206
0.9034
29
A'
1203.4994
8.8653
30
A'
1233.9733
31.6577
31
A'
1263.0251
101.0412
32
A'
1334.6975
123.9687
33
A'
1358.4793
8.1810
34
A'
1400.8707
34.2570
35
A'
1468.8349
120.2597
36
A"
1471.5377
7.1262
37
A'
1490.0573
12.3691
38
A'
1530.9985
63.1456
39
A'
1556.1417
287.7017
40
A'
1632.6621
43.2699
41
A'
1641.3193
42.9735
42
A'
1742.8815
241.2289
43
A'
3041.4962
9.7062
44
A'
3112.2177
15.7286
45
A"
3113.1916
3.4572
46
A'
3145.4366
12.5215
47
A'
3165.8706
0.1791
48
A'
3174.9628
19.6797
49
A'
3189.0792
14.9071
50
A'
3242.1962
5.7519
51
A'
3623.3960
19.6709
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
E PUR SI MUOVE -- GALILEO GALILEI