WebMO Job Summary
262333: C7H8O anisole, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
7
H
8
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-346.877071372 Hartree
ZPE
0.132428 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-346.737737 Hartree
Enthalpy
-346.736793 Hartree
Free Energy
-346.775758 Hartree
C
v
26.469 cal/mol-K
Entropy
82.009 cal/mol-K
Dipole Moment
1.3350 Debye
Server
class (263278)
CPU time
2822.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-346.854716554
1
-346.875164914
2
-346.876807492
3
-346.877056995
4
-346.877070541
5
-346.877071372
6
-346.877071372
7
-346.877071372
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.06963
0.16910465439
b
1.56553
0.05222045980
c
1.20533
0.04020548109
Partial Charges
Atom
Symbol
Charge
1
C
-0.143237
2
O
-0.445163
3
C
0.304658
4
C
-0.161416
5
C
-0.056670
6
C
-0.090284
7
C
-0.311445
8
C
0.089059
9
H
0.084495
10
H
0.081184
11
H
0.079847
12
H
0.082885
13
H
0.089501
14
H
0.135444
15
H
0.130571
16
H
0.130571
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
90.7208
4.2711
2
A"
205.1232
0.0971
3
A'
258.0004
2.4516
4
A"
268.0749
0.4365
5
A"
423.9994
0.0006
6
A'
448.1437
0.8661
7
A"
517.5791
10.7437
8
A'
562.2293
6.8589
9
A'
631.2871
0.4937
10
A"
700.5065
29.1607
11
A"
762.6261
59.0510
12
A'
798.5688
15.5047
13
A"
823.3390
0.2234
14
A"
890.8411
6.9817
15
A"
962.9111
0.0932
16
A"
981.6615
0.1709
17
A'
1013.2075
2.1431
18
A'
1041.1672
3.3437
19
A'
1064.0459
54.6519
20
A'
1103.2469
10.0701
21
A"
1171.0929
0.8783
22
A'
1180.0552
3.4126
23
A'
1196.5485
18.6893
24
A'
1204.1217
10.2179
25
A'
1271.1659
219.8535
26
A'
1332.5105
28.0911
27
A'
1360.5901
8.5707
28
A'
1474.7693
6.7782
29
A'
1490.2782
4.8737
30
A"
1493.8301
8.6559
31
A'
1506.0998
27.8201
32
A'
1531.8094
84.7454
33
A'
1623.5300
22.6445
34
A'
1641.0148
71.3062
35
A'
3004.6282
51.2493
36
A"
3061.0496
35.8783
37
A'
3129.1337
20.4236
38
A'
3161.7788
1.7135
39
A'
3168.7823
10.8093
40
A'
3184.3175
18.1765
41
A'
3191.1125
9.4945
42
A'
3203.5540
5.4282
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR