JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-256.4646 |
eV |
Kinetic Energy |
229.0653 |
eV |
Coulomb (Steric+OrbInt) Energy |
6.1768 |
eV |
XC Energy |
-244.3696 |
eV |
Solvation |
-1.8681 |
eV |
Dispersion Energy |
-0.8773 |
eV |
Total Bonding Energy |
-268.3375 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000024052 |
Orthogonalized Fragments: |
0.00026175496218 |
SCF: |
0.00041299841444 |
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 |
13.71535176 |
quad-xy |
6.44724829 |
quad-xz |
-0.95467698 |
quad-yy |
47.91132322 |
quad-yz |
-5.91752342 |
quad-zz |
-61.62667498 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.75722 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.141 |
35.027 |
68.841 |
148.009 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
180.431 |
182.208 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
75.545 |
81.506 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25310.4 // -6049.3 |
Timing
Factor |
|
Cpu |
33400.39 |
System |
166.05 |
Elapsed |
33754.22 |