JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-438.8598 |
eV |
Kinetic Energy |
431.0381 |
eV |
Coulomb (Steric+OrbInt) Energy |
-22.9533 |
eV |
XC Energy |
-461.2428 |
eV |
Solvation |
-0.2518 |
eV |
Dispersion Energy |
-2.6358 |
eV |
Total Bonding Energy |
-494.9054 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000125802 |
Orthogonalized Fragments: |
0.00046389085620 |
SCF: |
0.00079377407777 |
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 |
-2.45916282 |
quad-xy |
-0.96647828 |
quad-xz |
14.51221820 |
quad-yy |
-0.69499633 |
quad-yz |
-17.38050599 |
quad-zz |
3.15415915 |
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): |
45.826 |
39.124 |
137.072 |
222.022 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
376.238 |
378.015 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
146.486 |
152.447 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-46444 // -11100.4 |
Timing
Factor |
|
Cpu |
88862.41 |
System |
809.68 |
Elapsed |
89951.20 |