JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-486.0895 |
eV |
Kinetic Energy |
478.5088 |
eV |
Coulomb (Steric+OrbInt) Energy |
-32.9062 |
eV |
XC Energy |
-504.8675 |
eV |
Solvation |
-5.1120 |
eV |
Dispersion Energy |
-2.7227 |
eV |
Total Bonding Energy |
-553.1891 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000016697 |
Orthogonalized Fragments: |
0.00050108942548 |
SCF: |
0.00076000149587 |
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 |
123.38668584 |
quad-xy |
-9.48760330 |
quad-xz |
2.19281847 |
quad-yy |
-51.81519104 |
quad-yz |
6.34128741 |
quad-zz |
-71.57149480 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.95649 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.788 |
38.821 |
159.775 |
244.384 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
443.379 |
445.157 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
161.182 |
167.144 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-51814.5 // -12384 |
Timing
Factor |
|
Cpu |
123561.03 |
System |
1165.16 |
Elapsed |
125058.49 |