JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-144.9547 |
eV |
Kinetic Energy |
165.2561 |
eV |
Coulomb (Steric+OrbInt) Energy |
-33.4488 |
eV |
XC Energy |
-154.9816 |
eV |
Solvation |
-0.1993 |
eV |
Dispersion Energy |
-1.0079 |
eV |
Total Bonding Energy |
-169.3362 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000132228 |
Orthogonalized Fragments: |
0.00016003961004 |
SCF: |
0.00026777792707 |
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 |
-1.82371303 |
quad-xy |
-0.66277832 |
quad-xz |
-1.60145024 |
quad-yy |
-1.42916766 |
quad-yz |
9.33231265 |
quad-zz |
3.25288069 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.00000 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
41.725 |
31.914 |
30.559 |
104.198 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
139.183 |
140.961 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
40.229 |
46.190 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-15876.2 // -3794.5 |
Timing
Factor |
|
Cpu |
2230.24 |
System |
87.16 |
Elapsed |
2372.11 |