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: -540.598831634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 1.0523 -0.1618 1.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6586 -66.2194 -71.0033 4.9084 11.3341 -1.9276

JOB |

Energies

Energy Value Units
SCF Done: -540.598823770 Eh
Zero-point correction 0.252924 Eh
Thermal correction to Energy 0.267650 Eh
Thermal correction to Enthalpy 0.268594 Eh
Thermal correction to Gibbs Free Energy 0.210330 Eh
Sum of electronic and zero-point Energies -540.345900 Eh
Sum of electronic and thermal Energies -540.331174 Eh
Sum of electronic and thermal Enthalpies -540.330230 Eh
Sum of electronic and thermal Free Energies -540.388493 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2723 -1.0830 0.0814 1.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0225 -65.5020 -71.3828 -3.1281 -11.7887 -0.7558

Report data Creative Commons License
This HTML file Creative Commons License