ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -12.0090237531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4254 -0.1441 -0.7992 0.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4560 -22.4040 -18.7465 -0.3629 -2.0122 0.6817

JOB |

Energies

Energy Value Units
SCF Done: -12.0090337984 Eh
Zero-point correction 0.004872 Eh
Thermal correction to Energy 0.007233 Eh
Thermal correction to Enthalpy 0.008177 Eh
Thermal correction to Gibbs Free Energy -0.015304 Eh
Sum of electronic and zero-point Energies -12.004161 Eh
Sum of electronic and thermal Energies -12.001801 Eh
Sum of electronic and thermal Enthalpies -12.000856 Eh
Sum of electronic and thermal Free Energies -12.024338 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.9167 0.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5269 -22.5269 -17.6086 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License