ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4504.83780583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1345 2.9765 1.4072 3.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2287 -205.1666 -207.0215 4.4654 0.8337 2.2624

JOB |

Energies

Energy Value Units
SCF Done: -4504.83780583 Eh
Zero-point correction 0.065775 Eh
Thermal correction to Energy 0.087777 Eh
Thermal correction to Enthalpy 0.088721 Eh
Thermal correction to Gibbs Free Energy 0.013625 Eh
Sum of electronic and zero-point Energies -4504.772031 Eh
Sum of electronic and thermal Energies -4504.750029 Eh
Sum of electronic and thermal Enthalpies -4504.749084 Eh
Sum of electronic and thermal Free Energies -4504.824181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1345 2.9765 1.4072 3.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2287 -205.1666 -207.0215 4.4654 0.8337 2.2624

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