JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-377.5869 |
eV |
Kinetic Energy |
471.3965 |
eV |
Coulomb (Steric+OrbInt) Energy |
-128.0835 |
eV |
XC Energy |
-429.6305 |
eV |
Solvation |
-5.7787 |
eV |
Dispersion Energy |
-6.9349 |
eV |
Total Bonding Energy |
-476.6179 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000410594 |
Orthogonalized Fragments: |
0.00056640081775 |
SCF: |
0.00064242869498 |
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 |
32.97587997 |
quad-xy |
-2.03960174 |
quad-xz |
-2.80134816 |
quad-yy |
-16.46181403 |
quad-yz |
0.07415472 |
quad-zz |
-16.51406595 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.05203 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.796 |
36.766 |
121.195 |
202.758 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
475.232 |
477.010 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
140.343 |
146.305 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-44241.3 // -10573.9 |
Timing
Factor |
|
Cpu |
100579.81 |
System |
1679.45 |
Elapsed |
103216.64 |