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: -1280.07570280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9254 2.6743 -1.1817 3.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0191 -102.0488 -117.9015 12.5266 -7.0472 -3.7056

JOB |

Energies

Energy Value Units
SCF Done: -1280.07571124 Eh
Zero-point correction 0.229827 Eh
Thermal correction to Energy 0.247063 Eh
Thermal correction to Enthalpy 0.248007 Eh
Thermal correction to Gibbs Free Energy 0.183989 Eh
Sum of electronic and zero-point Energies -1279.845884 Eh
Sum of electronic and thermal Energies -1279.828649 Eh
Sum of electronic and thermal Enthalpies -1279.827704 Eh
Sum of electronic and thermal Free Energies -1279.891722 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9714 2.7686 -0.8376 3.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2889 -100.4215 -118.0557 11.8195 -5.2019 -2.7084

Report data Creative Commons License
This HTML file Creative Commons License