JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-355.6855 |
eV |
Kinetic Energy |
451.6707 |
eV |
Coulomb (Steric+OrbInt) Energy |
-129.8994 |
eV |
XC Energy |
-409.9105 |
eV |
Solvation |
-5.4760 |
eV |
Dispersion Energy |
-5.9551 |
eV |
Total Bonding Energy |
-455.2558 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000001522730 |
Orthogonalized Fragments: |
0.00065242281379 |
SCF: |
0.00065433767081 |
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 |
59.75748966 |
quad-xy |
-0.60214143 |
quad-xz |
-1.86376543 |
quad-yy |
-17.87218126 |
quad-yz |
1.06637348 |
quad-zz |
-41.88530839 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.32800 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.828 |
37.135 |
132.297 |
214.260 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
452.617 |
454.394 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
138.104 |
144.066 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-42289.1 // -10107.3 |
Timing
Factor |
|
Cpu |
104463.31 |
System |
659.39 |
Elapsed |
105402.62 |