JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-243.0332 |
eV |
Kinetic Energy |
288.1032 |
eV |
Coulomb (Steric+OrbInt) Energy |
-69.9808 |
eV |
XC Energy |
-306.5297 |
eV |
Solvation |
-6.3908 |
eV |
Dispersion Energy |
-2.0829 |
eV |
Total Bonding Energy |
-339.9141 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008978 |
Orthogonalized Fragments: |
0.00024380596827 |
SCF: |
0.00031327191638 |
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 |
13.24511189 |
quad-xy |
-0.08506693 |
quad-xz |
0.15074747 |
quad-yy |
10.63656145 |
quad-yz |
-5.64391440 |
quad-zz |
-23.88167335 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.06150 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.612 |
34.295 |
88.531 |
166.438 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
362.537 |
364.314 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
103.978 |
109.940 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-31477.6 // -7523.3 |
Timing
Factor |
|
Cpu |
71929.85 |
System |
292.45 |
Elapsed |
72308.28 |