JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-135.8936 |
eV |
Kinetic Energy |
160.0364 |
eV |
Coulomb (Steric+OrbInt) Energy |
-38.5276 |
eV |
XC Energy |
-147.9836 |
eV |
Solvation |
-0.0818 |
eV |
Dispersion Energy |
-0.9307 |
eV |
Total Bonding Energy |
-163.3809 |
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 |
5.21134275 |
quad-xy |
-5.53588521 |
quad-xz |
0.00027305 |
quad-yy |
-8.76878577 |
quad-yz |
-0.00063530 |
quad-zz |
3.55744303 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
41.472 |
31.675 |
34.115 |
107.261 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
136.551 |
138.329 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
39.659 |
45.621 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-15316.4 // -3660.7 |
Timing
Factor |
|
Cpu |
1639.62 |
System |
64.43 |
Elapsed |
1746.83 |