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: -805.319527102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8451 0.4607 -3.3061 5.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4075 -107.2465 -111.8491 13.1468 8.5534 -5.5747

JOB |

Energies

Energy Value Units
SCF Done: -805.319396497 Eh
Zero-point correction 0.326322 Eh
Thermal correction to Energy 0.343719 Eh
Thermal correction to Enthalpy 0.344663 Eh
Thermal correction to Gibbs Free Energy 0.282525 Eh
Sum of electronic and zero-point Energies -804.993075 Eh
Sum of electronic and thermal Energies -804.975678 Eh
Sum of electronic and thermal Enthalpies -804.974734 Eh
Sum of electronic and thermal Free Energies -805.036871 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7588 -0.7049 3.3635 5.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6643 -106.5287 -113.5120 -12.8050 -10.4724 -5.7789

Report data Creative Commons License
This HTML file Creative Commons License