JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-256.1347 |
eV |
Kinetic Energy |
226.7539 |
eV |
Coulomb (Steric+OrbInt) Energy |
20.1627 |
eV |
XC Energy |
-262.1191 |
eV |
Solvation |
-2.9942 |
eV |
Dispersion Energy |
-1.0298 |
eV |
Total Bonding Energy |
-275.3612 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000020048 |
Orthogonalized Fragments: |
0.00026796475771 |
SCF: |
0.00044730605311 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
34.44726824 |
quad-xy |
10.68089623 |
quad-xz |
0.04876585 |
quad-yy |
7.86301029 |
quad-yz |
-0.16116849 |
quad-zz |
-42.31027853 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.15979 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.717 |
35.038 |
67.117 |
146.872 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
178.953 |
180.731 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
76.421 |
82.382 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25992.9 // -6212.4 |
Timing
Factor |
|
Cpu |
34652.02 |
System |
157.05 |
Elapsed |
34964.45 |