JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-252.8384 |
eV |
Kinetic Energy |
227.4054 |
eV |
Coulomb (Steric+OrbInt) Energy |
8.6328 |
eV |
XC Energy |
-249.1184 |
eV |
Solvation |
-1.3535 |
eV |
Dispersion Energy |
-0.9257 |
eV |
Total Bonding Energy |
-268.1979 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000029914 |
Orthogonalized Fragments: |
0.00025215769966 |
SCF: |
0.00040521172478 |
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 |
15.97561442 |
quad-xy |
15.38946636 |
quad-xz |
-0.80520632 |
quad-yy |
47.75415982 |
quad-yz |
-1.95951255 |
quad-zz |
-63.72977424 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.01178 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.175 |
35.010 |
66.800 |
145.985 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
180.129 |
181.906 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
75.565 |
81.526 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25295.7 // -6045.8 |
Timing
Factor |
|
Cpu |
27141.03 |
System |
129.82 |
Elapsed |
27391.44 |