WebMO Job Summary

199533: C6H5O(-1) phenoxide, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C6H5O(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
Cv 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  

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

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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