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: -1994.81814577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3603 -0.0779 -2.6119 2.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8751 -296.5720 -311.9497 0.2284 1.5741 -9.7988

JOB |

Energies

Energy Value Units
SCF Done: -1994.81814577 Eh
Zero-point correction 0.771975 Eh
Thermal correction to Energy 0.819980 Eh
Thermal correction to Enthalpy 0.820925 Eh
Thermal correction to Gibbs Free Energy 0.687737 Eh
Sum of electronic and zero-point Energies -1994.046171 Eh
Sum of electronic and thermal Energies -1993.998165 Eh
Sum of electronic and thermal Enthalpies -1993.997221 Eh
Sum of electronic and thermal Free Energies -1994.130409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3603 -0.0779 -2.6119 2.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8749 -296.5719 -311.9497 0.2284 1.5742 -9.7987

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