ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -464.061300075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8281 0.7683 0.2150 1.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1720 -58.1522 -70.9327 -1.4734 -0.3758 -1.4047

JOB |

Energies

Energy Value Units
SCF Done: -464.061288983 Eh
Zero-point correction 0.213057 Eh
Thermal correction to Energy 0.224478 Eh
Thermal correction to Enthalpy 0.225423 Eh
Thermal correction to Gibbs Free Energy 0.175832 Eh
Sum of electronic and zero-point Energies -463.848232 Eh
Sum of electronic and thermal Energies -463.836811 Eh
Sum of electronic and thermal Enthalpies -463.835866 Eh
Sum of electronic and thermal Free Energies -463.885457 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8176 -0.8077 -0.1472 1.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5939 -58.4045 -70.7209 1.1053 0.3427 -2.1520

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