JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-485.3106 |
eV |
Kinetic Energy |
477.0833 |
eV |
Coulomb (Steric+OrbInt) Energy |
-33.0492 |
eV |
XC Energy |
-504.3405 |
eV |
Solvation |
-4.8327 |
eV |
Dispersion Energy |
-2.5481 |
eV |
Total Bonding Energy |
-552.9979 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000016680 |
Orthogonalized Fragments: |
0.00049591504618 |
SCF: |
0.00075674061360 |
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 |
130.88811709 |
quad-xy |
-2.50854961 |
quad-xz |
-37.64465899 |
quad-yy |
-47.51035116 |
quad-yz |
2.65744770 |
quad-zz |
-83.37776593 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.82826 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.788 |
39.082 |
148.723 |
233.593 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
441.761 |
443.538 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
157.757 |
163.719 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-51789.3 // -12377.9 |
Timing
Factor |
|
Cpu |
91559.99 |
System |
2909.19 |
Elapsed |
95914.15 |