JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-484.7395 |
eV |
Kinetic Energy |
477.6372 |
eV |
Coulomb (Steric+OrbInt) Energy |
-33.7791 |
eV |
XC Energy |
-504.1616 |
eV |
Solvation |
-5.1784 |
eV |
Dispersion Energy |
-2.7441 |
eV |
Total Bonding Energy |
-552.9655 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000016696 |
Orthogonalized Fragments: |
0.00049550602082 |
SCF: |
0.00075645999486 |
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 |
128.53954938 |
quad-xy |
-0.36513448 |
quad-xz |
2.44675887 |
quad-yy |
-46.04976191 |
quad-yz |
-9.60708803 |
quad-zz |
-82.48978747 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.93269 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.788 |
38.860 |
158.746 |
243.394 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
443.195 |
444.973 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
161.198 |
167.159 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-51792.4 // -12378.7 |
Timing
Factor |
|
Cpu |
231624.82 |
System |
1627.80 |
Elapsed |
333755.55 |