JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-318.9169 |
eV |
Kinetic Energy |
426.1713 |
eV |
Coulomb (Steric+OrbInt) Energy |
-141.0344 |
eV |
XC Energy |
-385.8792 |
eV |
Solvation |
-5.7877 |
eV |
Dispersion Energy |
-6.3009 |
eV |
Total Bonding Energy |
-431.7479 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000362061 |
Orthogonalized Fragments: |
0.00051172962490 |
SCF: |
0.00050268882432 |
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 |
46.13212968 |
quad-xy |
-0.18207976 |
quad-xz |
-0.56636409 |
quad-yy |
-22.98237952 |
quad-yz |
-0.67703097 |
quad-zz |
-23.14975016 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.47118 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.390 |
36.263 |
110.007 |
190.660 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
464.679 |
466.457 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
125.920 |
131.882 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-39941 // -9546.1 |
Timing
Factor |
|
Cpu |
94505.26 |
System |
596.32 |
Elapsed |
95403.72 |