WebMO Job Summary
199533: C6H5O(-1) phenoxide, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
6
H
5
O(1-)
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-307.001443562 Hartree
ZPE
0.090025 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-306.906129 Hartree
Enthalpy
-306.905185 Hartree
Free Energy
-306.939642 Hartree
C
v
20.745 cal/mol-K
Entropy
72.522 cal/mol-K
Dipole Moment
4.5576 Debye
Server
class (200591)
CPU time
852 sec
Geometry Sequence Energies
Step
Energy (au)
0
-306.965330341
1
-306.994278578
2
-307.000304010
3
-307.001418726
4
-307.001443562
5
-307.001443562
6
-307.001443562
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.73143
0.19117992621
b
2.69414
0.08986683714
c
1.83267
0.06113129103
Partial Charges
Atom
Symbol
Charge
1
C
-0.190523
2
C
-0.073128
3
C
0.031991
4
C
-0.180358
5
C
0.031991
6
C
-0.073128
7
H
0.026819
8
H
0.037385
9
O
-0.700011
10
H
0.037385
11
H
0.026819
12
H
0.024758
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B1
185.3076
1.3456
2
A2
428.6570
0.0000
3
B2
446.5406
0.6772
4
B1
496.1423
27.2855
5
A1
534.3626
9.7759
6
B2
617.4077
0.7930
7
B1
678.5273
57.3294
8
B1
692.0441
14.7990
9
A2
790.3707
0.0000
10
A1
820.9705
0.0347
11
B1
838.1644
34.5494
12
B1
922.5286
0.2574
13
A2
928.0783
0.0000
14
A1
985.8620
48.3778
15
A1
1019.6814
15.3709
16
B2
1067.9539
5.5086
17
B2
1154.2669
7.0236
18
A1
1167.5861
29.5126
19
B2
1245.2295
5.6454
20
B2
1341.9842
17.2501
21
A1
1398.5111
98.0402
22
B2
1474.5755
22.9113
23
A1
1532.1372
285.3548
24
B2
1542.7421
20.5066
25
A1
1611.3367
368.8845
26
A1
3088.2193
35.8768
27
B2
3091.1543
56.7181
28
B2
3132.3165
111.6367
29
A1
3133.5414
38.4275
30
A1
3150.2847
38.3091
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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