JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-263.2326 |
eV |
Kinetic Energy |
236.9363 |
eV |
Coulomb (Steric+OrbInt) Energy |
7.7658 |
eV |
XC Energy |
-259.4874 |
eV |
Solvation |
-1.1672 |
eV |
Dispersion Energy |
-0.9228 |
eV |
Total Bonding Energy |
-280.1079 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000012926 |
Orthogonalized Fragments: |
0.00028780220223 |
SCF: |
0.00043106401465 |
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 |
42.63601351 |
quad-xy |
2.18252350 |
quad-xz |
4.25909321 |
quad-yy |
26.37206663 |
quad-yz |
-0.75620822 |
quad-zz |
-69.00808014 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.01179 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.114 |
35.015 |
74.600 |
153.729 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
183.104 |
184.881 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
80.562 |
86.524 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-26442 // -6319.8 |
Timing
Factor |
|
Cpu |
32479.03 |
System |
159.49 |
Elapsed |
32820.17 |