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: -2523.87545251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0974 2.7010 4.1632 6.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.4773 -350.1072 -359.8639 -2.9616 -2.7121 -3.9969

JOB |

Energies

Energy Value Units
SCF Done: -2523.87545251 Eh
Zero-point correction 0.972911 Eh
Thermal correction to Energy 1.032309 Eh
Thermal correction to Enthalpy 1.033254 Eh
Thermal correction to Gibbs Free Energy 0.873647 Eh
Sum of electronic and zero-point Energies -2522.902542 Eh
Sum of electronic and thermal Energies -2522.843143 Eh
Sum of electronic and thermal Enthalpies -2522.842199 Eh
Sum of electronic and thermal Free Energies -2523.001805 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0974 2.7009 4.1632 6.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.4773 -350.1072 -359.8639 -2.9615 -2.7121 -3.9969

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