JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-258.8284 |
eV |
Kinetic Energy |
248.6676 |
eV |
Coulomb (Steric+OrbInt) Energy |
-11.3155 |
eV |
XC Energy |
-264.6991 |
eV |
Solvation |
-2.1450 |
eV |
Dispersion Energy |
-1.2016 |
eV |
Total Bonding Energy |
-289.5218 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008986 |
Orthogonalized Fragments: |
0.00026825640265 |
SCF: |
0.00039097049338 |
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 |
23.27679141 |
quad-xy |
-8.37206098 |
quad-xz |
2.32072432 |
quad-yy |
-5.51621650 |
quad-yz |
7.91202945 |
quad-zz |
-17.76057492 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
-0.00000 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.946 |
35.157 |
76.975 |
156.078 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
226.033 |
227.811 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
82.692 |
88.654 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27173.7 // -6494.7 |
Timing
Factor |
|
Cpu |
11832.53 |
System |
930.79 |
Elapsed |
13204.34 |