WebMO Job Summary

379132: C2H3O2(-1) acetate, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C2H3O2(1-)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -228.497911082 Hartree
ZPE 0.048293 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -228.445177 Hartree
Enthalpy -228.444233 Hartree
Free Energy -228.477094 Hartree
Cv 13.088 cal/mol-K
Entropy 69.162 cal/mol-K
Dipole Moment 3.1853 Debye
Server batch (390316)
CPU time 147.5 sec

Geometry Sequence Energies

Step Energy  
0 -228.451640627  
1 -228.487818486  
2 -228.496662422  
3 -228.497828199  
4 -228.497905812  
5 -228.497911082  
6 -228.497911082  
7 -228.497911082  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.32691 0.37782504855
b 9.88491 0.32972510603
c 5.45651 0.18200958211

Partial Charges

Atom Symbol Charge
1 C -0.502334  
2 C 0.521335  
3 O -0.640503  
4 O -0.639156  
5 H 0.083720  
6 H 0.088469  
7 H 0.088469  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 43.9864 0.2719
2 A' 420.1661 1.3748
3 A" 606.2515 4.4289
4 A' 613.7198 4.3787
5 A' 864.8696 70.8232
6 A' 995.4875 3.5617
7 A" 1031.3060 7.7201
8 A' 1336.0331 30.6888
9 A' 1377.1144 251.1731
10 A' 1500.1283 6.6718
11 A" 1512.4632 0.0640
12 A' 1757.1447 423.1885
13 A' 2999.9291 45.2117
14 A" 3057.6622 80.5261
15 A' 3082.0557 95.0336
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH