JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-314.1470 |
eV |
Kinetic Energy |
403.7958 |
eV |
Coulomb (Steric+OrbInt) Energy |
-120.9017 |
eV |
XC Energy |
-366.1373 |
eV |
Solvation |
-6.0949 |
eV |
Dispersion Energy |
-5.9435 |
eV |
Total Bonding Energy |
-409.4286 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000361955 |
Orthogonalized Fragments: |
0.00052639269788 |
SCF: |
0.00052746764647 |
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 |
24.23761594 |
quad-xy |
-3.33529390 |
quad-xz |
-5.79475978 |
quad-yy |
-13.48686640 |
quad-yz |
0.02131407 |
quad-zz |
-10.75074954 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.50894 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.352 |
35.966 |
105.250 |
185.567 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
421.844 |
423.621 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
121.288 |
127.249 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-37960.4 // -9072.8 |
Timing
Factor |
|
Cpu |
80191.27 |
System |
595.64 |
Elapsed |
81076.17 |