JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-247.8377 |
eV |
Kinetic Energy |
237.2931 |
eV |
Coulomb (Steric+OrbInt) Energy |
-2.9122 |
eV |
XC Energy |
-259.0085 |
eV |
Solvation |
-2.6489 |
eV |
Dispersion Energy |
-0.8921 |
eV |
Total Bonding Energy |
-276.0063 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000023710 |
Orthogonalized Fragments: |
0.00024107763784 |
SCF: |
0.00040970515976 |
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 |
15.44219277 |
quad-xy |
13.26206260 |
quad-xz |
0.77533809 |
quad-yy |
16.10033769 |
quad-yz |
1.65447755 |
quad-zz |
-31.54253046 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.07352 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.812 |
35.003 |
66.732 |
145.548 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
178.705 |
180.482 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
76.808 |
82.770 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-26054.5 // -6227.2 |
Timing
Factor |
|
Cpu |
28417.01 |
System |
139.53 |
Elapsed |
28688.20 |