JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-250.2563 |
eV |
Kinetic Energy |
224.1649 |
eV |
Coulomb (Steric+OrbInt) Energy |
9.6172 |
eV |
XC Energy |
-247.5242 |
eV |
Solvation |
-0.5702 |
eV |
Dispersion Energy |
-0.7839 |
eV |
Total Bonding Energy |
-265.3524 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000012654 |
Orthogonalized Fragments: |
0.00026501304313 |
SCF: |
0.00040628707374 |
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 |
28.43372330 |
quad-xy |
-17.76787851 |
quad-xz |
0.81862019 |
quad-yy |
7.04467024 |
quad-yz |
-0.74810645 |
quad-zz |
-35.47839354 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.75000 |
0.75709 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.931 |
34.783 |
54.899 |
133.614 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
177.979 |
179.757 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
69.956 |
75.917 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25014.7 // -5978.7 |
Timing
Factor |
|
Cpu |
23348.05 |
System |
169.33 |
Elapsed |
23549.24 |