JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-261.6370 |
eV |
Kinetic Energy |
351.2376 |
eV |
Coulomb (Steric+OrbInt) Energy |
-117.4364 |
eV |
XC Energy |
-316.0916 |
eV |
Solvation |
-5.7863 |
eV |
Dispersion Energy |
-5.1764 |
eV |
Total Bonding Energy |
-354.8901 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000001441880 |
Orthogonalized Fragments: |
0.00055731517920 |
SCF: |
0.00047485581101 |
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 |
45.95738386 |
quad-xy |
2.55217731 |
quad-xz |
5.81871578 |
quad-yy |
-20.09441105 |
quad-yz |
-0.76943321 |
quad-zz |
-25.86297281 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.19196 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.074 |
35.293 |
101.727 |
181.094 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
384.276 |
386.053 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
109.766 |
115.728 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-32849.9 // -7851.3 |
Timing
Factor |
|
Cpu |
53796.60 |
System |
780.94 |
Elapsed |
55412.80 |