JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-255.3490 |
eV |
Kinetic Energy |
226.8003 |
eV |
Coulomb (Steric+OrbInt) Energy |
19.9259 |
eV |
XC Energy |
-262.3755 |
eV |
Solvation |
-2.7412 |
eV |
Dispersion Energy |
-1.0274 |
eV |
Total Bonding Energy |
-274.7669 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000020049 |
Orthogonalized Fragments: |
0.00028801989592 |
SCF: |
0.00045618040120 |
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 |
28.36685318 |
quad-xy |
8.61243585 |
quad-xz |
0.45860551 |
quad-yy |
10.01993229 |
quad-yz |
-0.30614258 |
quad-zz |
-38.38678547 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.01766 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.717 |
35.051 |
68.090 |
147.858 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
178.605 |
180.382 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
77.091 |
83.052 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25938.2 // -6199.4 |
Timing
Factor |
|
Cpu |
31442.22 |
System |
144.63 |
Elapsed |
31738.87 |