JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-485.5012 |
eV |
Kinetic Energy |
478.6924 |
eV |
Coulomb (Steric+OrbInt) Energy |
-33.6869 |
eV |
XC Energy |
-504.6610 |
eV |
Solvation |
-5.2290 |
eV |
Dispersion Energy |
-2.8060 |
eV |
Total Bonding Energy |
-553.1916 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000016695 |
Orthogonalized Fragments: |
0.00049465424989 |
SCF: |
0.00075508886844 |
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 |
112.74925376 |
quad-xy |
12.19540089 |
quad-xz |
-3.52905695 |
quad-yy |
-33.44250673 |
quad-yz |
2.55473742 |
quad-zz |
-79.30674703 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.96252 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.788 |
38.735 |
164.447 |
248.970 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
443.638 |
445.415 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
163.646 |
169.607 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-51819.3 // -12385.1 |
Timing
Factor |
|
Cpu |
100025.15 |
System |
2569.74 |
Elapsed |
103990.67 |