JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-375.4238 |
eV |
Kinetic Energy |
472.7388 |
eV |
Coulomb (Steric+OrbInt) Energy |
-132.3127 |
eV |
XC Energy |
-429.2120 |
eV |
Solvation |
-5.8873 |
eV |
Dispersion Energy |
-6.6337 |
eV |
Total Bonding Energy |
-476.7308 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000410564 |
Orthogonalized Fragments: |
0.00056220881940 |
SCF: |
0.00062766112394 |
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 |
37.50261156 |
quad-xy |
-1.73478821 |
quad-xz |
-4.50974566 |
quad-yy |
-18.17774157 |
quad-yz |
0.66981459 |
quad-zz |
-19.32486999 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.40965 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.796 |
36.824 |
120.795 |
202.415 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
469.785 |
471.562 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
139.361 |
145.322 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-44274.5 // -10581.9 |
Timing
Factor |
|
Cpu |
113359.50 |
System |
715.70 |
Elapsed |
114365.79 |