JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-24.7620 |
eV |
Kinetic Energy |
33.0967 |
eV |
Coulomb (Steric+OrbInt) Energy |
-13.2129 |
eV |
XC Energy |
-32.0357 |
eV |
Solvation |
-0.3877 |
eV |
Dispersion Energy |
-0.0202 |
eV |
Total Bonding Energy |
-37.3219 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000000328 |
Orthogonalized Fragments: |
0.00003507135008 |
SCF: |
0.00007526572917 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
1.05846582 |
quad-xy |
-0.00000000 |
quad-xz |
-0.00000000 |
quad-yy |
1.05846582 |
quad-yz |
-0.00000000 |
quad-zz |
-2.11693165 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
37.062 |
18.511 |
2.392 |
57.965 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
28.110 |
29.887 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
4.566 |
10.528 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-3545.8 // -847.5 |
Timing
Factor |
|
Cpu |
90.29 |
System |
8.35 |
Elapsed |
106.83 |