WebMO Job Summary
608886: Aniline, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
7
N
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-287.59983291 Hartree
ZPE
0.116340 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-287.477928 Hartree
Enthalpy
-287.476983 Hartree
Free Energy
-287.512512 Hartree
C
v
22.059 cal/mol-K
Entropy
74.776 cal/mol-K
Dipole Moment
1.9637 Debye
Server
short (2750754)
CPU time
415.9 sec
Geometry Sequence Energies
Step
Energy
0
-287.577394704
1
-287.598992536
2
-287.599788754
3
-287.599832910
4
-287.599832910
5
-287.599832910
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.62017
0.18746869209
b
2.59303
0.08649417058
c
1.77437
0.05918661236
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-484.2181
277.1323
2
A"
223.1893
3.2678
3
A"
359.6882
0.0000
4
A'
378.5021
2.1723
5
A"
419.1662
0.0000
6
A"
517.6436
11.9863
7
A'
538.7135
0.0394
8
A'
635.7209
0.3053
9
A"
704.3588
12.0220
10
A"
760.1394
44.8372
11
A"
821.2536
0.0000
12
A'
838.9340
7.1136
13
A"
867.6525
7.1949
14
A"
944.5483
0.0000
15
A"
971.1562
0.2447
16
A'
1008.1273
4.2108
17
A'
1032.0754
0.0375
18
A'
1057.2128
1.7935
19
A'
1131.1377
6.8077
20
A'
1189.6756
2.7010
21
A'
1211.6856
11.9034
22
A'
1342.3958
76.2290
23
A'
1363.1300
9.5708
24
A'
1374.8202
2.0021
25
A'
1517.6322
0.3603
26
A'
1554.3815
71.2298
27
A'
1640.0532
7.2843
28
A'
1662.7184
1.2558
29
A'
1682.6991
245.8765
30
A'
3168.3511
23.0179
31
A'
3169.5804
5.6107
32
A'
3185.4242
4.8779
33
A'
3190.5634
52.1230
34
A'
3209.1571
19.2953
35
A'
3640.1449
56.4114
36
A'
3755.5876
24.1926
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH