JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-372.3266 |
eV |
Kinetic Energy |
469.3473 |
eV |
Coulomb (Steric+OrbInt) Energy |
-133.7230 |
eV |
XC Energy |
-426.5280 |
eV |
Solvation |
-5.7720 |
eV |
Dispersion Energy |
-6.5008 |
eV |
Total Bonding Energy |
-475.5032 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000410493 |
Orthogonalized Fragments: |
0.00057988623343 |
SCF: |
0.00063685240137 |
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 |
48.17202531 |
quad-xy |
-4.28226513 |
quad-xz |
-0.96586190 |
quad-yy |
-18.15860587 |
quad-yz |
2.09565810 |
quad-zz |
-30.01341944 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.54827 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.796 |
37.123 |
123.076 |
204.996 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
474.491 |
476.269 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
138.739 |
144.700 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-44139.6 // -10549.6 |
Timing
Factor |
|
Cpu |
121232.96 |
System |
777.20 |
Elapsed |
122315.82 |