JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-252.8766 |
eV |
Kinetic Energy |
618.1403 |
eV |
Coulomb (Steric+OrbInt) Energy |
-377.8342 |
eV |
XC Energy |
-320.0562 |
eV |
Solvation |
-0.5390 |
eV |
Total Bonding Energy |
-333.1656 |
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 |
21.55291714 |
-5.08300736 |
7.79215856 |
-17.61427674 |
-3.31077194 |
-3.93864040 |
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.: