JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-233.7176 |
eV |
Kinetic Energy |
307.9233 |
eV |
Coulomb (Steric+OrbInt) Energy |
-98.0461 |
eV |
XC Energy |
-277.4350 |
eV |
Solvation |
-6.3925 |
eV |
Dispersion Energy |
-4.7375 |
eV |
Total Bonding Energy |
-312.4053 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000297156 |
Orthogonalized Fragments: |
0.00041124757791 |
SCF: |
0.00037654883800 |
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 |
0.20677929 |
quad-xy |
0.10591802 |
quad-xz |
2.68669702 |
quad-yy |
1.17829566 |
quad-yz |
0.42081605 |
quad-zz |
-1.38507495 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.05572 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.612 |
34.057 |
82.414 |
160.082 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
335.314 |
337.091 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
95.787 |
101.748 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-28929.4 // -6914.3 |
Timing
Factor |
|
Cpu |
27191.86 |
System |
392.03 |
Elapsed |
27819.34 |