JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-268.4198 |
eV |
Kinetic Energy |
237.8889 |
eV |
Coulomb (Steric+OrbInt) Energy |
11.1222 |
eV |
XC Energy |
-261.7816 |
eV |
Solvation |
-1.2013 |
eV |
Dispersion Energy |
-0.9397 |
eV |
Total Bonding Energy |
-283.3314 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000012931 |
Orthogonalized Fragments: |
0.00027612470660 |
SCF: |
0.00042968950315 |
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 |
46.21659966 |
quad-xy |
-12.86108464 |
quad-xz |
4.90314148 |
quad-yy |
15.13888367 |
quad-yz |
-2.17060612 |
quad-zz |
-61.35548333 |
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): |
44.114 |
34.953 |
64.691 |
143.758 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
185.468 |
187.246 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
77.306 |
83.267 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-26730.7 // -6388.8 |
Timing
Factor |
|
Cpu |
24523.65 |
System |
108.22 |
Elapsed |
24752.62 |