JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-252.8203 |
eV |
Kinetic Energy |
235.2986 |
eV |
Coulomb (Steric+OrbInt) Energy |
4.0692 |
eV |
XC Energy |
-259.1108 |
eV |
Solvation |
-2.3003 |
eV |
Dispersion Energy |
-0.8777 |
eV |
Total Bonding Energy |
-275.7413 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000024047 |
Orthogonalized Fragments: |
0.00025277258536 |
SCF: |
0.00040647361473 |
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 |
-1.71206382 |
quad-xy |
7.08312266 |
quad-xz |
1.79983038 |
quad-yy |
23.72730712 |
quad-yz |
2.91688469 |
quad-zz |
-22.01524329 |
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): |
44.141 |
35.047 |
66.384 |
145.572 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
178.456 |
180.234 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
76.980 |
82.942 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-26030 // -6221.3 |
Timing
Factor |
|
Cpu |
24173.54 |
System |
110.02 |
Elapsed |
24406.07 |