JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-259.5939 |
eV |
Kinetic Energy |
249.1828 |
eV |
Coulomb (Steric+OrbInt) Energy |
-5.7480 |
eV |
XC Energy |
-269.8597 |
eV |
Solvation |
-2.6737 |
eV |
Dispersion Energy |
-0.8866 |
eV |
Total Bonding Energy |
-289.5792 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000006725 |
Orthogonalized Fragments: |
0.00025933866939 |
SCF: |
0.00042417695176 |
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 |
24.42393963 |
quad-xy |
-11.66384145 |
quad-xz |
2.05498580 |
quad-yy |
16.43197930 |
quad-yz |
-2.30621780 |
quad-zz |
-40.85591894 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.05556 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.744 |
34.989 |
69.468 |
148.201 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
183.302 |
185.080 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
79.761 |
85.722 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27348.2 // -6536.4 |
Timing
Factor |
|
Cpu |
45037.16 |
System |
1028.51 |
Elapsed |
46921.43 |