JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-484.9459 |
eV |
Kinetic Energy |
477.0714 |
eV |
Coulomb (Steric+OrbInt) Energy |
-33.4849 |
eV |
XC Energy |
-504.1576 |
eV |
Solvation |
-4.8723 |
eV |
Dispersion Energy |
-2.5465 |
eV |
Total Bonding Energy |
-552.9357 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000016690 |
Orthogonalized Fragments: |
0.00049435090172 |
SCF: |
0.00075635647106 |
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 |
132.44355502 |
quad-xy |
-3.13280770 |
quad-xz |
-37.56894724 |
quad-yy |
-48.70748824 |
quad-yz |
2.85602430 |
quad-zz |
-83.73606678 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.00465 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.788 |
39.077 |
149.477 |
234.342 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
441.842 |
443.619 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
157.768 |
163.729 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-51783.9 // -12376.7 |
Timing
Factor |
|
Cpu |
90733.96 |
System |
2459.37 |
Elapsed |
94427.06 |