JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-525.3546 |
eV |
Kinetic Energy |
691.6567 |
eV |
Coulomb (Steric+OrbInt) Energy |
-223.5060 |
eV |
XC Energy |
-736.4615 |
eV |
Solvation |
-1.5473 |
eV |
Dispersion Energy |
-4.6998 |
eV |
Total Bonding Energy |
-799.9126 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000029087 |
Orthogonalized Fragments: |
0.00073393099126 |
SCF: |
0.00078478263077 |
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 |
56.24420489 |
quad-xy |
-2.33917822 |
quad-xz |
6.01122930 |
quad-yy |
-28.67673264 |
quad-yz |
-1.14535985 |
quad-zz |
-27.56747225 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.05459 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.952 |
39.629 |
270.601 |
356.182 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
832.535 |
834.313 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
256.219 |
262.181 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-74130.9 // -17717.7 |
Timing
Factor |
|
Cpu |
351971.74 |
System |
11574.09 |
Elapsed |
368559.85 |