ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -888.894814901 Eh
Zero-point correction 0.317952 Eh
Thermal correction to Energy 0.337640 Eh
Thermal correction to Enthalpy 0.338585 Eh
Thermal correction to Gibbs Free Energy 0.272415 Eh
Sum of electronic and zero-point Energies -888.576863 Eh
Sum of electronic and thermal Energies -888.557175 Eh
Sum of electronic and thermal Enthalpies -888.556230 Eh
Sum of electronic and thermal Free Energies -888.622400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5284 0.0173 0.0048 5.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2030 -34.6140 -34.8574 0.1208 -0.0132 0.0277

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