JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-312.8234 |
eV |
Kinetic Energy |
403.8877 |
eV |
Coulomb (Steric+OrbInt) Energy |
-123.5195 |
eV |
XC Energy |
-365.5306 |
eV |
Solvation |
-5.8719 |
eV |
Dispersion Energy |
-5.6855 |
eV |
Total Bonding Energy |
-409.5432 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000361905 |
Orthogonalized Fragments: |
0.00051677784567 |
SCF: |
0.00052973724568 |
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 |
32.41221425 |
quad-xy |
4.21268291 |
quad-xz |
3.49649738 |
quad-yy |
-17.01221580 |
quad-yz |
1.43958775 |
quad-zz |
-15.39999845 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.41356 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.352 |
36.148 |
107.053 |
187.552 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
421.463 |
423.241 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
120.019 |
125.980 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-37975.5 // -9076.4 |
Timing
Factor |
|
Cpu |
81493.26 |
System |
648.84 |
Elapsed |
82414.70 |