JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-544.7261 |
eV |
Kinetic Energy |
564.4196 |
eV |
Coulomb (Steric+OrbInt) Energy |
-61.4618 |
eV |
XC Energy |
-607.9844 |
eV |
Solvation |
-4.6166 |
eV |
Dispersion Energy |
-3.8205 |
eV |
Total Bonding Energy |
-658.1897 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000018829 |
Orthogonalized Fragments: |
0.00061281749714 |
SCF: |
0.00082248304220 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
42.90957638 |
quad-xy |
0.98236557 |
quad-xz |
-24.92453485 |
quad-yy |
7.72479494 |
quad-yz |
-2.40145734 |
quad-zz |
-50.63437131 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
4.21254 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
46.006 |
38.829 |
202.719 |
287.553 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
548.215 |
549.992 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
199.119 |
205.081 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-61560.7 // -14713.4 |
Timing
Factor |
|
Cpu |
109061.99 |
System |
7447.11 |
Elapsed |
120830.21 |