JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-262.7821 |
eV |
Kinetic Energy |
247.9785 |
eV |
Coulomb (Steric+OrbInt) Energy |
-1.1718 |
eV |
XC Energy |
-270.3441 |
eV |
Solvation |
-2.7266 |
eV |
Dispersion Energy |
-0.8712 |
eV |
Total Bonding Energy |
-289.9173 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000007061 |
Orthogonalized Fragments: |
0.00026635359361 |
SCF: |
0.00042772634610 |
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 |
24.12515050 |
quad-xy |
13.71829543 |
quad-xz |
-5.41326867 |
quad-yy |
18.22720581 |
quad-yz |
-5.32057576 |
quad-zz |
-42.35235631 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.28708 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.080 |
35.064 |
69.338 |
148.482 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
182.805 |
184.582 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
79.741 |
85.702 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27383.2 // -6544.7 |
Timing
Factor |
|
Cpu |
32016.85 |
System |
139.63 |
Elapsed |
32337.37 |