JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-254.8964 |
eV |
Kinetic Energy |
227.0933 |
eV |
Coulomb (Steric+OrbInt) Energy |
10.8396 |
eV |
XC Energy |
-250.0949 |
eV |
Solvation |
-0.8756 |
eV |
Dispersion Energy |
-0.9457 |
eV |
Total Bonding Energy |
-268.8797 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000029917 |
Orthogonalized Fragments: |
0.00025692888626 |
SCF: |
0.00041430266227 |
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 |
40.22981428 |
quad-xy |
-12.78412627 |
quad-xz |
2.94327212 |
quad-yy |
8.18597790 |
quad-yz |
-1.12246815 |
quad-zz |
-48.41579218 |
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): |
44.175 |
34.956 |
62.755 |
141.886 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
180.580 |
182.357 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
74.847 |
80.808 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25354.5 // -6059.9 |
Timing
Factor |
|
Cpu |
23006.26 |
System |
106.11 |
Elapsed |
23225.68 |