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: -1227.97897734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3292 -1.3287 0.1334 3.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8236 -181.1641 -157.3860 16.4452 13.2473 -2.5968

JOB |

Energies

Energy Value Units
SCF Done: -1227.97898665 Eh
Zero-point correction 0.484709 Eh
Thermal correction to Energy 0.512977 Eh
Thermal correction to Enthalpy 0.513921 Eh
Thermal correction to Gibbs Free Energy 0.422344 Eh
Sum of electronic and zero-point Energies -1227.494278 Eh
Sum of electronic and thermal Energies -1227.466010 Eh
Sum of electronic and thermal Enthalpies -1227.465065 Eh
Sum of electronic and thermal Free Energies -1227.556643 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3288 1.3269 0.1591 3.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1556 -181.4618 -157.2836 17.0067 -12.9576 2.1645

Report data Creative Commons License
This HTML file Creative Commons License