JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-297.1850 |
eV |
Kinetic Energy |
402.5001 |
eV |
Coulomb (Steric+OrbInt) Energy |
-136.8000 |
eV |
XC Energy |
-364.6079 |
eV |
Solvation |
-5.8859 |
eV |
Dispersion Energy |
-5.7932 |
eV |
Total Bonding Energy |
-407.7719 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000345827 |
Orthogonalized Fragments: |
0.00048318556739 |
SCF: |
0.00046690010966 |
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 |
40.45496521 |
quad-xy |
7.16698609 |
quad-xz |
0.65865235 |
quad-yy |
-19.91178054 |
quad-yz |
0.01774815 |
quad-zz |
-20.54318468 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.46066 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.223 |
35.964 |
106.112 |
186.299 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
437.450 |
439.228 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
120.097 |
126.058 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-37736.2 // -9019.2 |
Timing
Factor |
|
Cpu |
74221.89 |
System |
502.77 |
Elapsed |
74972.68 |