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: -893.095867774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4148 2.5676 -0.0265 2.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1797 -113.4104 -111.5063 19.5774 5.1464 1.1043

JOB |

Energies

Energy Value Units
SCF Done: -893.095863340 Eh
Zero-point correction 0.264239 Eh
Thermal correction to Energy 0.282919 Eh
Thermal correction to Enthalpy 0.283863 Eh
Thermal correction to Gibbs Free Energy 0.213718 Eh
Sum of electronic and zero-point Energies -892.831625 Eh
Sum of electronic and thermal Energies -892.812944 Eh
Sum of electronic and thermal Enthalpies -892.812000 Eh
Sum of electronic and thermal Free Energies -892.882146 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3777 -2.5715 -0.1021 2.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4977 -114.1142 -111.6752 19.0333 -3.9567 -0.7466

Report data Creative Commons License
This HTML file Creative Commons License