JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-240.7554 |
eV |
Kinetic Energy |
238.6475 |
eV |
Coulomb (Steric+OrbInt) Energy |
-20.3325 |
eV |
XC Energy |
-250.7148 |
eV |
Solvation |
-1.8173 |
eV |
Dispersion Energy |
-1.1070 |
eV |
Total Bonding Energy |
-276.0794 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008323 |
Orthogonalized Fragments: |
0.00025133661237 |
SCF: |
0.00038036952718 |
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 |
36.18720325 |
quad-xy |
2.89002438 |
quad-xz |
0.93963420 |
quad-yy |
-22.99931570 |
quad-yz |
1.63871750 |
quad-zz |
-13.18788755 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.75000 |
0.77875 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.722 |
34.713 |
67.960 |
146.394 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
218.657 |
220.435 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
74.614 |
80.576 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25895.4 // -6189.2 |
Timing
Factor |
|
Cpu |
28382.29 |
System |
185.85 |
Elapsed |
28619.03 |