JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-483.4679 |
eV |
Kinetic Energy |
481.3939 |
eV |
Coulomb (Steric+OrbInt) Energy |
-41.6098 |
eV |
XC Energy |
-501.2907 |
eV |
Solvation |
-4.8770 |
eV |
Dispersion Energy |
-2.9914 |
eV |
Total Bonding Energy |
-552.8428 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000016702 |
Orthogonalized Fragments: |
0.00049914721421 |
SCF: |
0.00075097143491 |
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 |
54.71596545 |
quad-xy |
-0.30326646 |
quad-xz |
-7.13936279 |
quad-yy |
-34.16865088 |
quad-yz |
0.85363059 |
quad-zz |
-20.54731457 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.00000 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.788 |
38.383 |
160.924 |
245.094 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
443.213 |
444.991 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
162.792 |
168.753 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-51782.6 // -12376.3 |
Timing
Factor |
|
Cpu |
88182.86 |
System |
2087.78 |
Elapsed |
91334.91 |