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: -862.830305816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1564 1.1449 -0.0289 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0565 -104.9487 -137.9422 0.7922 0.0811 -0.6612

JOB |

Energies

Energy Value Units
SCF Done: -862.830305740 Eh
Zero-point correction 0.291625 Eh
Thermal correction to Energy 0.308151 Eh
Thermal correction to Enthalpy 0.309095 Eh
Thermal correction to Gibbs Free Energy 0.246085 Eh
Sum of electronic and zero-point Energies -862.538681 Eh
Sum of electronic and thermal Energies -862.522155 Eh
Sum of electronic and thermal Enthalpies -862.521211 Eh
Sum of electronic and thermal Free Energies -862.584221 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 -1.1443 0.0050 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0350 -104.9293 -137.9555 -0.8163 0.0313 0.0394

Report data Creative Commons License
This HTML file Creative Commons License