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: -1405.18482811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9032 -0.3180 -1.2755 7.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1814 -117.6670 -120.4467 1.1147 -3.1132 3.2840

JOB |

Energies

Energy Value Units
SCF Done: -1405.18482811 Eh
Zero-point correction 0.316334 Eh
Thermal correction to Energy 0.339474 Eh
Thermal correction to Enthalpy 0.340419 Eh
Thermal correction to Gibbs Free Energy 0.261422 Eh
Sum of electronic and zero-point Energies -1404.868494 Eh
Sum of electronic and thermal Energies -1404.845354 Eh
Sum of electronic and thermal Enthalpies -1404.844409 Eh
Sum of electronic and thermal Free Energies -1404.923407 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9032 -0.3180 -1.2755 7.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1814 -117.6670 -120.4467 1.1147 -3.1132 3.2840

Report data Creative Commons License
This HTML file Creative Commons License