JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-752.9624 |
eV |
Kinetic Energy |
702.4247 |
eV |
Coulomb (Steric+OrbInt) Energy |
10.0160 |
eV |
XC Energy |
-763.4516 |
eV |
Solvation |
-17.7585 |
eV |
Dispersion Energy |
-4.4962 |
eV |
Total Bonding Energy |
-826.2280 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000020525 |
Orthogonalized Fragments: |
0.00087210762818 |
SCF: |
0.00112833906042 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
28.79864529 |
quad-xy |
-12.21195540 |
quad-xz |
-82.12797687 |
quad-yy |
5.63371609 |
quad-yz |
57.13096301 |
quad-zz |
-34.43236139 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
1.88329 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
46.705 |
40.034 |
201.458 |
288.197 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
660.485 |
662.263 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
224.624 |
230.586 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-77305 // -18476.3 |
Timing
Factor |
|
Cpu |
264461.08 |
System |
10831.13 |
Elapsed |
283634.64 |