JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-656.5470 |
eV |
Kinetic Energy |
609.3597 |
eV |
Coulomb (Steric+OrbInt) Energy |
1.0773 |
eV |
XC Energy |
-671.8898 |
eV |
Solvation |
-0.5051 |
eV |
Dispersion Energy |
-3.6113 |
eV |
Total Bonding Energy |
-722.1161 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000022147 |
Orthogonalized Fragments: |
0.00074557420004 |
SCF: |
0.00106442674963 |
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 |
21.78338944 |
quad-xy |
-0.01576381 |
quad-xz |
0.00686747 |
quad-yy |
21.75658383 |
quad-yz |
-0.00316367 |
quad-zz |
-43.53997327 |
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): |
46.941 |
40.695 |
211.166 |
298.802 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
508.006 |
509.783 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
217.476 |
223.438 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-67910.9 // -16231.1 |
Timing
Factor |
|
Cpu |
65886.43 |
System |
1727.46 |
Elapsed |
68533.08 |