JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-338.8969 |
eV |
Kinetic Energy |
444.0946 |
eV |
Coulomb (Steric+OrbInt) Energy |
-138.9272 |
eV |
XC Energy |
-474.2513 |
eV |
Solvation |
-1.3013 |
eV |
Dispersion Energy |
-3.0223 |
eV |
Total Bonding Energy |
-512.3043 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000027779 |
Orthogonalized Fragments: |
0.00056907014627 |
SCF: |
0.00051710357920 |
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 |
4.54726798 |
quad-xy |
0.00984751 |
quad-xz |
0.12640177 |
quad-yy |
4.56164596 |
quad-yz |
0.05635207 |
quad-zz |
-9.10891394 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
8.75000 |
8.76241 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.892 |
37.219 |
183.766 |
265.877 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
512.940 |
514.718 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
179.227 |
185.189 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-47605.5 // -11378 |
Timing
Factor |
|
Cpu |
137714.04 |
System |
687.33 |
Elapsed |
138845.37 |