WebMO Job Summary
54321: C7H8O anisole Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
8
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-346.771316426 Hartree
ZPE
0.133643 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-346.630825 Hartree
Enthalpy
-346.629881 Hartree
Free Energy
-346.668721 Hartree
C
v
26.261 cal/mol-K
Entropy
81.745 cal/mol-K
Dipole Moment
1.3095 Debye
Server
batch (55832)
CPU time
577.6 sec
Geometry Sequence Energies
Step
Energy
0
-346.749768269
1
-346.769424142
2
-346.770989457
3
-346.771307354
4
-346.771315571
5
-346.771316426
6
-346.771316426
7
-346.771316426
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.03572
0.16797353855
b
1.56016
0.05204133588
c
1.20025
0.04003603053
Partial Charges
Atom
Symbol
Charge
1
C
-0.214081
2
O
-0.506620
3
C
0.373927
4
C
-0.195952
5
C
-0.136746
6
C
-0.133689
7
C
-0.133029
8
C
-0.171533
9
H
0.136149
10
H
0.129167
11
H
0.124419
12
H
0.128094
13
H
0.129176
14
H
0.168652
15
H
0.151033
16
H
0.151033
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
93.3238
4.4455
2
A"
213.8233
0.3493
3
A'
259.6879
2.3842
4
A"
280.2110
0.6490
5
A"
425.2871
0.0049
6
A'
448.2271
0.8786
7
A"
522.1469
4.1443
8
A'
560.9328
5.8749
9
A'
629.7944
0.3674
10
A"
703.1477
10.8119
11
A"
767.8467
56.3804
12
A'
803.2264
14.3022
13
A"
831.5325
0.0050
14
A"
893.0135
7.6311
15
A"
956.0922
0.0385
16
A"
982.3555
0.3161
17
A'
1013.2748
0.6666
18
A'
1051.6442
2.3754
19
A'
1083.0389
49.7045
20
A'
1113.7858
8.8962
21
A"
1185.3928
0.7313
22
A'
1189.2015
2.4293
23
A'
1207.4713
11.6328
24
A'
1218.3614
6.7918
25
A'
1296.5565
222.1214
26
A'
1351.1216
18.6550
27
A'
1374.2819
19.0854
28
A'
1497.8986
13.5110
29
A'
1506.1947
6.2257
30
A"
1521.2232
5.1406
31
A'
1535.0053
45.1861
32
A'
1551.8280
59.8963
33
A'
1645.3274
17.6799
34
A'
1666.4511
68.8623
35
A'
3023.7702
52.3682
36
A"
3081.4959
46.3139
37
A'
3155.8281
27.1211
38
A'
3182.9681
1.9154
39
A'
3190.6434
16.2338
40
A'
3207.4161
30.4897
41
A'
3216.1507
11.6865
42
A'
3225.3650
8.7468
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP