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: -581.777587601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3555 0.4835 -2.8668 3.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4825 -85.2832 -89.4256 1.2525 13.4587 0.6737

JOB |

Energies

Energy Value Units
SCF Done: -581.777591670 Eh
Zero-point correction 0.293232 Eh
Thermal correction to Energy 0.309636 Eh
Thermal correction to Enthalpy 0.310581 Eh
Thermal correction to Gibbs Free Energy 0.248790 Eh
Sum of electronic and zero-point Energies -581.484359 Eh
Sum of electronic and thermal Energies -581.467955 Eh
Sum of electronic and thermal Enthalpies -581.467011 Eh
Sum of electronic and thermal Free Energies -581.528802 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3389 -0.4318 2.8888 3.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5483 -85.2601 -89.7171 -1.4428 -13.5805 0.7858

Report data Creative Commons License
This HTML file Creative Commons License