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: -427.179074256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2613 -1.0125 -1.0010 1.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6226 -63.3496 -60.0630 -5.5536 -3.2545 -1.7188

JOB |

Energies

Energy Value Units
SCF Done: -427.179075018 Eh
Zero-point correction 0.229929 Eh
Thermal correction to Energy 0.241235 Eh
Thermal correction to Enthalpy 0.242180 Eh
Thermal correction to Gibbs Free Energy 0.193478 Eh
Sum of electronic and zero-point Energies -426.949146 Eh
Sum of electronic and thermal Energies -426.937840 Eh
Sum of electronic and thermal Enthalpies -426.936895 Eh
Sum of electronic and thermal Free Energies -426.985597 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2361 1.0327 1.0118 1.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2538 -63.5246 -60.1709 5.5615 3.2764 -1.8437

Report data Creative Commons License
This HTML file Creative Commons License