JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-374.3324 |
eV |
Kinetic Energy |
473.1003 |
eV |
Coulomb (Steric+OrbInt) Energy |
-132.2071 |
eV |
XC Energy |
-431.1412 |
eV |
Solvation |
-5.6712 |
eV |
Dispersion Energy |
-6.7753 |
eV |
Total Bonding Energy |
-477.0269 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000410549 |
Orthogonalized Fragments: |
0.00056138374439 |
SCF: |
0.00063838262810 |
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 |
36.77373184 |
quad-xy |
-2.56377420 |
quad-xz |
-5.30535811 |
quad-yy |
-17.49070008 |
quad-yz |
0.72054627 |
quad-zz |
-19.28303176 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.07458 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.796 |
36.794 |
127.650 |
209.240 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
473.893 |
475.670 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
142.040 |
148.002 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-44294.4 // -10586.6 |
Timing
Factor |
|
Cpu |
105043.66 |
System |
1766.78 |
Elapsed |
107795.25 |