JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-252.8438 |
eV |
Kinetic Energy |
617.9023 |
eV |
Coulomb (Steric+OrbInt) Energy |
-377.6585 |
eV |
XC Energy |
-320.0822 |
eV |
Solvation |
-0.6131 |
eV |
Total Bonding Energy |
-333.2953 |
eV |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-4.40919940 |
14.98971278 |
-2.63713299 |
21.16569447 |
-4.33075377 |
-16.75649506 |
Final Excitation Energies
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)
Rotatory strengths
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Rotatory strengths R in 10**(-40) esu**2 * cm**2 , (multiply by 1.07827 to obtain
reduced rotatory strengths), magnetic transition dipole vectors m in a.u.:
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Rotatory strengths R in 10**(-40) esu**2 * cm**2 , (multiply by 1.07827 to obtain
reduced rotatory strengths), magnetic transition dipole vectors m in a.u.: