WebMO Job Summary
200434: Anisole (~90 °), TS Opt + Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit
Stoichiometry
C
7
H
8
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-346.872468848 Hartree
ZPE
0.131783 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-346.734358 Hartree
Enthalpy
-346.733414 Hartree
Free Energy
-346.771189 Hartree
C
v
24.605 cal/mol-K
Entropy
79.503 cal/mol-K
Dipole Moment
1.3100 Debye
Server
batch (202823)
CPU time
3277.4 sec
Geometry Sequence Energies
Step
Energy
0
-346.871066959
1
-346.872408848
2
-346.872465914
3
-346.872463086
4
-346.872468848
5
-346.872468848
6
-346.872468848
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.84419
0.16158478543
b
1.55061
0.05172278217
c
1.25960
0.04201573343
Partial Charges
Atom
Symbol
Charge
1
C
-0.051427
2
C
0.114284
3
O
-0.404386
4
C
-0.154732
5
C
-0.051427
6
C
-0.058042
7
C
-0.128416
8
C
-0.058042
9
H
0.090626
10
H
0.084185
11
H
0.082848
12
H
0.084185
13
H
0.090626
14
H
0.125046
15
H
0.117336
16
H
0.117336
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-33.9113
3.7232
2
A'
150.5968
2.4870
3
A"
166.8354
0.3744
4
A'
324.3284
1.0758
5
A"
407.2896
4.0268
6
A"
424.2141
0.0188
7
A'
506.5415
11.0344
8
A'
579.3340
10.8515
9
A"
631.9999
0.0224
10
A'
708.4479
41.6126
11
A'
782.2308
16.3329
12
A'
807.7076
26.4851
13
A"
839.2601
0.0195
14
A'
924.5022
3.7938
15
A"
971.3497
0.0002
16
A'
991.6813
0.2330
17
A'
1017.7968
14.1539
18
A'
1037.3759
30.3894
19
A'
1044.1449
45.5299
20
A"
1091.7283
7.4735
21
A"
1168.7030
2.0366
22
A"
1180.6252
0.0003
23
A'
1182.1200
20.8950
24
A'
1200.1345
9.2345
25
A'
1251.9831
166.1839
26
A"
1311.7193
0.4945
27
A"
1346.3245
0.1192
28
A'
1471.4392
4.8016
29
A"
1484.2198
0.6212
30
A"
1489.5368
9.3889
31
A'
1502.3028
11.1593
32
A'
1529.0399
64.2854
33
A"
1624.5967
5.5282
34
A'
1634.2532
39.6318
35
A'
2999.1969
54.1534
36
A"
3054.7447
33.9168
37
A'
3120.2640
29.8859
38
A'
3161.9964
1.4373
39
A"
3169.1534
4.9932
40
A'
3179.9591
16.7458
41
A"
3185.0487
16.5846
42
A'
3191.1682
5.0066
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK