JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-356.8392 |
eV |
Kinetic Energy |
451.7420 |
eV |
Coulomb (Steric+OrbInt) Energy |
-127.4152 |
eV |
XC Energy |
-410.4928 |
eV |
Solvation |
-5.6029 |
eV |
Dispersion Energy |
-6.2810 |
eV |
Total Bonding Energy |
-454.8890 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000001522760 |
Orthogonalized Fragments: |
0.00064410000762 |
SCF: |
0.00065328198668 |
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 |
45.10349768 |
quad-xy |
2.88618659 |
quad-xz |
2.66084509 |
quad-yy |
-13.25852607 |
quad-yz |
2.06130386 |
quad-zz |
-31.84497162 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.29046 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.828 |
36.850 |
130.176 |
211.854 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
452.835 |
454.613 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
139.986 |
145.947 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-42249.8 // -10097.9 |
Timing
Factor |
|
Cpu |
106949.07 |
System |
710.90 |
Elapsed |
107957.98 |