JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-371.7366 |
eV |
Kinetic Energy |
471.5714 |
eV |
Coulomb (Steric+OrbInt) Energy |
-134.3785 |
eV |
XC Energy |
-429.7687 |
eV |
Solvation |
-5.5453 |
eV |
Dispersion Energy |
-6.2846 |
eV |
Total Bonding Energy |
-476.1423 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000410498 |
Orthogonalized Fragments: |
0.00057178533484 |
SCF: |
0.00064374157497 |
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 |
42.38306366 |
quad-xy |
-5.00055191 |
quad-xz |
1.03020140 |
quad-yy |
-14.24488059 |
quad-yz |
0.15917342 |
quad-zz |
-28.13818307 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.08131 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.796 |
37.166 |
130.725 |
212.687 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
473.817 |
475.594 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
139.223 |
145.184 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-44213.7 // -10567.3 |
Timing
Factor |
|
Cpu |
120048.65 |
System |
1396.59 |
Elapsed |
121996.46 |