JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-252.4935 |
eV |
Kinetic Energy |
215.9883 |
eV |
Coulomb (Steric+OrbInt) Energy |
19.4147 |
eV |
XC Energy |
-234.1831 |
eV |
Solvation |
-7.0866 |
eV |
Dispersion Energy |
-0.7578 |
eV |
Total Bonding Energy |
-259.1180 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000006785 |
Orthogonalized Fragments: |
0.00025042295814 |
SCF: |
0.00041133891325 |
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 |
15.05982251 |
quad-xy |
-5.80496230 |
quad-xz |
0.53443033 |
quad-yy |
49.96528590 |
quad-yz |
-4.04634595 |
quad-zz |
-65.02510842 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.12360 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.895 |
34.765 |
47.117 |
125.777 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
177.346 |
179.123 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
66.112 |
72.073 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-24406.1 // -5833.2 |
Timing
Factor |
|
Cpu |
17593.34 |
System |
157.08 |
Elapsed |
17927.02 |