JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-262.2298 |
eV |
Kinetic Energy |
219.2601 |
eV |
Coulomb (Steric+OrbInt) Energy |
26.2692 |
eV |
XC Energy |
-247.8485 |
eV |
Solvation |
-1.9092 |
eV |
Dispersion Energy |
-1.0444 |
eV |
Total Bonding Energy |
-267.5027 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000020054 |
Orthogonalized Fragments: |
0.00030045034114 |
SCF: |
0.00048468239791 |
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 |
34.65923664 |
quad-xy |
-18.11112709 |
quad-xz |
3.78762197 |
quad-yy |
26.24327512 |
quad-yz |
-3.06500052 |
quad-zz |
-60.90251175 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.01614 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.717 |
34.981 |
65.490 |
145.189 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
180.658 |
182.436 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
74.964 |
80.926 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25225.4 // -6029 |
Timing
Factor |
|
Cpu |
27807.28 |
System |
122.32 |
Elapsed |
28055.59 |