JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-262.8908 |
eV |
Kinetic Energy |
351.7650 |
eV |
Coulomb (Steric+OrbInt) Energy |
-115.3411 |
eV |
XC Energy |
-316.6255 |
eV |
Solvation |
-5.9435 |
eV |
Dispersion Energy |
-5.4987 |
eV |
Total Bonding Energy |
-354.5346 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000001441917 |
Orthogonalized Fragments: |
0.00054143706864 |
SCF: |
0.00047465594735 |
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 |
36.61180172 |
quad-xy |
-1.71517508 |
quad-xz |
4.72184950 |
quad-yy |
-15.34026891 |
quad-yz |
-0.82944858 |
quad-zz |
-21.27153282 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.10199 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.074 |
35.026 |
99.897 |
178.997 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
384.696 |
386.473 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
111.218 |
117.179 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-32811.2 // -7842.1 |
Timing
Factor |
|
Cpu |
61072.54 |
System |
516.29 |
Elapsed |
61851.06 |