JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-262.4146 |
eV |
Kinetic Energy |
350.7238 |
eV |
Coulomb (Steric+OrbInt) Energy |
-114.9692 |
eV |
XC Energy |
-316.4673 |
eV |
Solvation |
-5.9047 |
eV |
Dispersion Energy |
-5.4852 |
eV |
Total Bonding Energy |
-354.5171 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000001441905 |
Orthogonalized Fragments: |
0.00056726568913 |
SCF: |
0.00047697818077 |
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 |
38.98808541 |
quad-xy |
-3.68718247 |
quad-xz |
-4.44414355 |
quad-yy |
-19.52344285 |
quad-yz |
-2.84573615 |
quad-zz |
-19.46464256 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.11695 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.074 |
35.015 |
98.194 |
177.283 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
384.551 |
386.329 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
111.237 |
117.199 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-32808 // -7841.3 |
Timing
Factor |
|
Cpu |
59792.04 |
System |
489.28 |
Elapsed |
60537.39 |