JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-319.7995 |
eV |
Kinetic Energy |
426.0100 |
eV |
Coulomb (Steric+OrbInt) Energy |
-138.6422 |
eV |
XC Energy |
-386.5401 |
eV |
Solvation |
-5.9271 |
eV |
Dispersion Energy |
-6.6078 |
eV |
Total Bonding Energy |
-431.5066 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000362110 |
Orthogonalized Fragments: |
0.00051508087041 |
SCF: |
0.00050196179716 |
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 |
38.34196576 |
quad-xy |
-0.68360780 |
quad-xz |
3.75130060 |
quad-yy |
-19.49977442 |
quad-yz |
0.73201470 |
quad-zz |
-18.84219135 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.60700 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.390 |
36.042 |
108.857 |
189.288 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
464.957 |
466.735 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
127.411 |
133.372 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-39914.9 // -9539.9 |
Timing
Factor |
|
Cpu |
93377.62 |
System |
657.23 |
Elapsed |
94323.27 |