WebMO Job Summary

198897: C7H5O2(-1) 4-formylphenolate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C7H5O2(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -420.393671217 Hartree
ZPE 0.100180 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -420.286391 Hartree
Enthalpy -420.285446 Hartree
Free Energy -420.325244 Hartree
Cv 26.928 cal/mol-K
Entropy 83.762 cal/mol-K
Dipole Moment 2.3908 Debye
Server class (199938)
CPU time 2589.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -420.340746868  
1 -420.378458045  
2 -420.390764374  
3 -420.393460105  
4 -420.393657704  
5 -420.393671217  
6 -420.393671217  
7 -420.393671217  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.14796 0.17171746195
b 1.00931 0.03366695769
c 0.84386 0.02814813974

Partial Charges

Atom Symbol Charge
1 C 0.052704  
2 C -0.063673  
3 C -0.011611  
4 C -0.599303  
5 C 0.821195  
6 C -0.211365  
7 H 0.082089  
8 C -0.075112  
9 O -0.527125  
10 H 0.024535  
11 H 0.047586  
12 H 0.047926  
13 O -0.639738  
14 H 0.051892  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 97.3189 8.0289
2 A' 202.5085 7.8864
3 A" 204.4524 0.3488
4 A" 312.6229 8.8328
5 A' 404.9988 5.0380
6 A" 442.6532 1.0007
7 A' 457.9464 5.8667
8 A" 495.4994 16.6559
9 A' 610.6873 46.1935
10 A' 643.3011 29.1827
11 A" 737.2063 2.2987
12 A" 794.7459 1.5810
13 A' 802.3318 5.8519
14 A' 835.0596 0.3123
15 A" 854.5997 55.4044
16 A" 947.9721 0.0900
17 A" 977.3642 0.0252
18 A' 989.2025 4.9216
19 A" 1002.8309 0.6803
20 A' 1103.6098 10.6960
21 A' 1160.9071 163.8147
22 A' 1256.7524 48.3788
23 A' 1263.4252 29.7051
24 A' 1323.9778 65.9364
25 A' 1409.5879 62.0899
26 A' 1433.6205 81.3641
27 A' 1485.9894 138.6223
28 A' 1518.6226 41.2374
29 A' 1577.8034 352.6673
30 A' 1618.3983 1162.4522
31 A' 1672.8067 222.2278
32 A' 2794.0386 220.6859
33 A' 3100.7608 33.9834
34 A' 3135.3335 11.9914
35 A' 3148.8674 56.7083
36 A' 3156.0662 24.2669
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882)