JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-251.9028 |
eV |
Kinetic Energy |
226.2919 |
eV |
Coulomb (Steric+OrbInt) Energy |
9.3689 |
eV |
XC Energy |
-248.7185 |
eV |
Solvation |
-0.9617 |
eV |
Dispersion Energy |
-0.9256 |
eV |
Total Bonding Energy |
-266.8479 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000029912 |
Orthogonalized Fragments: |
0.00024976791757 |
SCF: |
0.00040652739783 |
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 |
37.49470774 |
quad-xy |
1.51391845 |
quad-xz |
2.95579079 |
quad-yy |
19.45920292 |
quad-yz |
-0.30969783 |
quad-zz |
-56.95391066 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.01084 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.175 |
35.016 |
68.318 |
147.508 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
179.002 |
180.780 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
76.846 |
82.807 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25172.1 // -6016.3 |
Timing
Factor |
|
Cpu |
28247.16 |
System |
142.20 |
Elapsed |
28519.00 |