ATOM INFO

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energy Value Units
SCF Done: -153.830886733 Eh

Dipole moment

X Y Z Total
2.4171 1.1731 0.0000 2.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7095 -17.3642 -17.4703 -1.2869 0.0000 0.0000

JOB |

Energy Value Units
SCF Done: -153.830886733 Eh
Zero-point correction 0.055311 Eh
Thermal correction to Energy 0.058576 Eh
Thermal correction to Enthalpy 0.059520 Eh
Thermal correction to Gibbs Free Energy 0.030949 Eh
Sum of electronic and zero-point Energies -153.775576 Eh
Sum of electronic and thermal Energies -153.772311 Eh
Sum of electronic and thermal Enthalpies -153.771367 Eh
Sum of electronic and thermal Free Energies -153.799937 Eh

Selected frequency :

Dipole moment

X Y Z Total
-2.3466 0.9325 0.0004 2.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5897 -17.6966 -17.5075 1.1151 0.0009 0.0000