ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2078.70521778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7290 -1.7619 -0.0064 3.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9754 -231.3765 -257.3324 -5.9897 -13.6486 6.3448

JOB |

Energies

Energy Value Units
SCF Done: -2078.70521778 Eh
Zero-point correction 0.753507 Eh
Thermal correction to Energy 0.800342 Eh
Thermal correction to Enthalpy 0.801286 Eh
Thermal correction to Gibbs Free Energy 0.676573 Eh
Sum of electronic and zero-point Energies -2077.951710 Eh
Sum of electronic and thermal Energies -2077.904876 Eh
Sum of electronic and thermal Enthalpies -2077.903932 Eh
Sum of electronic and thermal Free Energies -2078.028645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7290 -1.7619 -0.0064 3.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9756 -231.3768 -257.3324 -5.9895 -13.6486 6.3448

Report data Creative Commons License
This HTML file Creative Commons License