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: -2715.54859881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 -0.0006 -0.0285 0.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7412 -210.7672 -199.3617 -0.0259 -0.0031 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -2715.54863697 Eh
Zero-point correction 0.136246 Eh
Thermal correction to Energy 0.170696 Eh
Thermal correction to Enthalpy 0.171640 Eh
Thermal correction to Gibbs Free Energy 0.064650 Eh
Sum of electronic and zero-point Energies -2715.412391 Eh
Sum of electronic and thermal Energies -2715.377941 Eh
Sum of electronic and thermal Enthalpies -2715.376997 Eh
Sum of electronic and thermal Free Energies -2715.483987 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0101 0.0280 0.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7615 -210.7472 -199.3622 -0.0294 -0.0111 0.0417

Report data Creative Commons License
This HTML file Creative Commons License