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 |
|
Server |
mce-mac2 (5340) |
CPU time |
827.1 sec |
Quote |
Change starts when someone sees the
next step. -- William Drayton |
|