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: -1066.00760049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7813 4.2659 -0.0390 5.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2657 -130.7702 -119.5939 -0.1994 -0.0823 -0.0838

JOB |

Energies

Energy Value Units
SCF Done: -1066.00760300 Eh
Zero-point correction 0.224160 Eh
Thermal correction to Energy 0.241241 Eh
Thermal correction to Enthalpy 0.242185 Eh
Thermal correction to Gibbs Free Energy 0.178463 Eh
Sum of electronic and zero-point Energies -1065.783443 Eh
Sum of electronic and thermal Energies -1065.766362 Eh
Sum of electronic and thermal Enthalpies -1065.765418 Eh
Sum of electronic and thermal Free Energies -1065.829140 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7405 4.2919 -0.0739 5.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0540 -130.7473 -119.6065 0.0973 0.0322 0.4075

Report data Creative Commons License
This HTML file Creative Commons License