JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-146.2281 |
eV |
Kinetic Energy |
166.3297 |
eV |
Coulomb (Steric+OrbInt) Energy |
-33.0708 |
eV |
XC Energy |
-156.1961 |
eV |
Solvation |
-0.2755 |
eV |
Dispersion Energy |
-1.0594 |
eV |
Total Bonding Energy |
-170.5003 |
eV |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
-5.84706727 |
quad-xy |
9.67370438 |
quad-xz |
-0.00171336 |
quad-yy |
0.25012722 |
quad-yz |
0.00329069 |
quad-zz |
5.59694005 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
41.725 |
31.685 |
32.881 |
106.291 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
140.457 |
142.234 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
42.590 |
48.552 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-15985.8 // -3820.7 |
Timing
Factor |
|
Cpu |
3487.81 |
System |
36.99 |
Elapsed |
3532.68 |