WebMO Job Summary
556520: C8H8O acetophenone in ethanol, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity
Stoichiometry
C
8
H
8
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-384.90210025 Hartree
ZPE
0.138367 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-384.755921 Hartree
Enthalpy
-384.754977 Hartree
Free Energy
-384.796486 Hartree
C
v
29.532 cal/mol-K
Entropy
87.364 cal/mol-K
Dipole Moment
3.9700 Debye
Server
batch (569583)
CPU time
1707.3 sec
Geometry Sequence Energies
Step
Energy
0
-384.893188868
1
-384.901865415
2
-384.902088920
3
-384.902099441
4
-384.902100250
5
-384.902100250
6
-384.902100250
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.67558
0.12260415170
b
1.21140
0.04040795449
c
0.91630
0.03056447804
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
61.4085
4.6854
2
A"
154.5307
0.1303
3
A"
162.1241
0.4482
4
A'
219.9997
7.6165
5
A'
367.2393
1.4981
6
A"
415.2492
0.0037
7
A"
432.4137
0.0202
8
A'
467.4280
1.0727
9
A'
595.0498
42.2252
10
A"
605.5698
12.8507
11
A'
630.6264
1.3327
12
A"
705.2118
36.6947
13
A'
744.2915
0.8398
14
A"
780.5673
40.8707
15
A"
867.2929
0.0205
16
A"
951.9628
3.4449
17
A'
968.8083
50.4586
18
A"
989.4189
0.1556
19
A"
1014.7864
0.2536
20
A'
1016.8445
1.5106
21
A'
1050.7583
6.4305
22
A"
1055.6261
3.0874
23
A'
1100.0102
1.5337
24
A'
1115.3623
10.9549
25
A'
1189.7502
1.8908
26
A'
1207.1350
25.8218
27
A'
1288.0338
306.8641
28
A'
1349.6003
11.4429
29
A'
1366.5412
6.2999
30
A'
1408.1714
62.9735
31
A'
1489.9123
18.8218
32
A'
1493.1309
28.5820
33
A"
1495.4288
12.3858
34
A'
1538.7457
2.2138
35
A'
1635.0533
17.8579
36
A'
1654.2999
49.9421
37
A'
1752.2197
318.8122
38
A'
3059.1421
1.9594
39
A"
3119.9508
8.7180
40
A'
3167.3378
22.8642
41
A'
3191.9559
0.3390
42
A'
3201.1499
15.0848
43
A'
3210.7486
34.2657
44
A'
3220.7555
24.6971
45
A'
3224.6061
8.7110
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger