2326: CO3 Op+Vib B3LYP acc

Optimize + Vib Freq - Gaussian


Calculated Quantities

Quantity Value
Route #N B3LYP/6-311+G(d,p) OPT FREQ
Stoichiometry CO3(2-)
Symmetry C1
Basis 6-311+G(d,p)
B3LYP Energy -263.771027511 Hartree
ZPE .013179 Hartree
Conditions 298K, 1.00000 atm
Internal Energy -263.754620 Hartree
Enthalpy -263.753676 Hartree
Free Energy -263.783431 Hartree
Cv 9.057 cal/mol-K
Entropy 62.624 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 12.31367 0.41073981921
b 12.31292 0.41071480190
c 6.15665 0.20536373867
Dipole Moment
.0010 Debye
Partial Charges
Atom Symbol Charge
1 C -.114990
2 O -.628241
3 O -.628384
4 O -.628384
Vibrational Modes
Mode Symmetry Frequency (cm-1) Actions
1 A 642.4863
2 A 642.8659
3 A 856.1802
4 A 1009.5746
5 A 1316.7729
6 A 1316.9328
Normal Mode Amplitude
IR Spectrum
Peak Width (cm-1)
Server mce-mac2 (5340)
CPU time 827.1 sec
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