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: -1095.24881148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1921 -2.4875 0.0219 3.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3827 -108.7823 -105.9060 7.0527 -2.4733 1.3164

JOB |

Energies

Energy Value Units
SCF Done: -1095.24883138 Eh
Zero-point correction 0.279952 Eh
Thermal correction to Energy 0.297479 Eh
Thermal correction to Enthalpy 0.298424 Eh
Thermal correction to Gibbs Free Energy 0.233490 Eh
Sum of electronic and zero-point Energies -1094.968880 Eh
Sum of electronic and thermal Energies -1094.951352 Eh
Sum of electronic and thermal Enthalpies -1094.950408 Eh
Sum of electronic and thermal Free Energies -1095.015342 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6981 -2.8373 0.2340 3.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3440 -106.2822 -105.2371 -8.6521 -1.3405 0.4733

Report data Creative Commons License
This HTML file Creative Commons License