WebMO Job Summary
556521: C8H8O2 4-formylanisole 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=Methanol) Geom=Connectivity
Stoichiometry
C
8
H
8
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-460.106514777 Hartree
ZPE
0.143030 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-459.954644 Hartree
Enthalpy
-459.953700 Hartree
Free Energy
-459.997472 Hartree
C
v
33.007 cal/mol-K
Entropy
92.126 cal/mol-K
Dipole Moment
5.1346 Debye
Server
batch (569584)
CPU time
2191.9 sec
Geometry Sequence Energies
Step
Energy
0
-460.077160241
1
-460.102885932
2
-460.106161125
3
-460.106497881
4
-460.106513028
5
-460.106514777
6
-460.106514777
7
-460.106514777
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.15222
0.13850315074
b
0.71337
0.02379546186
c
0.61116
0.02038610324
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
80.6203
0.0287
2
A"
117.9207
17.0877
3
A'
173.4426
12.8455
4
A"
198.6869
2.0372
5
A"
238.5177
0.5760
6
A'
280.6707
2.1590
7
A"
337.2754
8.0662
8
A'
371.4882
0.3927
9
A"
431.4825
0.6879
10
A'
516.2518
13.8577
11
A"
525.5912
8.9076
12
A'
606.0294
75.6227
13
A'
643.3290
2.7093
14
A"
724.6680
0.0201
15
A'
779.8096
13.1261
16
A"
834.3339
0.1772
17
A"
845.7756
84.6664
18
A'
862.3655
52.1607
19
A"
967.8750
0.0013
20
A"
977.8280
0.0015
21
A'
1022.9465
0.8902
22
A"
1038.5536
0.0555
23
A'
1053.6040
94.4696
24
A'
1140.9473
16.1352
25
A"
1179.9849
1.3535
26
A'
1183.6479
292.3441
27
A'
1214.4192
15.1200
28
A'
1250.1495
131.8815
29
A'
1304.4446
524.4509
30
A'
1338.8774
18.7424
31
A'
1366.3568
158.3657
32
A'
1445.6183
7.9470
33
A'
1475.1988
9.6195
34
A'
1496.8595
19.2236
35
A"
1514.3731
9.7808
36
A'
1522.6548
63.7945
37
A'
1559.6985
69.5078
38
A'
1619.1504
20.9674
39
A'
1652.3299
585.4147
40
A'
1760.0129
444.2947
41
A'
2927.6659
225.0391
42
A'
3049.2719
66.4357
43
A"
3117.9086
42.1716
44
A'
3175.2588
26.9655
45
A'
3190.4924
13.6323
46
A'
3211.3835
5.1501
47
A'
3219.5757
10.4515
48
A'
3237.4841
10.4889
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.