JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-399.6570 |
eV |
Kinetic Energy |
424.8083 |
eV |
Coulomb (Steric+OrbInt) Energy |
-64.1649 |
eV |
XC Energy |
-450.7078 |
eV |
Solvation |
-0.8216 |
eV |
Dispersion Energy |
-2.4173 |
eV |
Total Bonding Energy |
-492.9603 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000041437 |
Orthogonalized Fragments: |
0.00039435168213 |
SCF: |
0.00070877196066 |
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 |
-28.99367077 |
quad-xy |
17.26842912 |
quad-xz |
-10.29535412 |
quad-yy |
8.60855350 |
quad-yz |
-4.36094141 |
quad-zz |
20.38511727 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.00000 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.000 |
37.572 |
126.079 |
208.651 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
416.819 |
418.596 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
134.673 |
140.635 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-46069.8 // -11011 |
Timing
Factor |
|
Cpu |
93199.01 |
System |
556.93 |
Elapsed |
94042.51 |