JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-254.8736 |
eV |
Kinetic Energy |
250.7722 |
eV |
Coulomb (Steric+OrbInt) Energy |
-19.0118 |
eV |
XC Energy |
-262.8804 |
eV |
Solvation |
-2.0668 |
eV |
Dispersion Energy |
-1.1783 |
eV |
Total Bonding Energy |
-289.2387 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008980 |
Orthogonalized Fragments: |
0.00026376900611 |
SCF: |
0.00039084767595 |
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 |
38.01848149 |
quad-xy |
5.48079497 |
quad-xz |
5.76821131 |
quad-yy |
-37.10876954 |
quad-yz |
-0.57357479 |
quad-zz |
-0.90971195 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.00388 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.946 |
35.172 |
74.607 |
153.725 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
223.946 |
225.724 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
80.755 |
86.716 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27152.1 // -6489.5 |
Timing
Factor |
|
Cpu |
29916.31 |
System |
168.67 |
Elapsed |
30117.07 |