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: -788.576702205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2543 0.3456 1.5692 2.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3982 -101.1186 -101.9832 3.2120 1.1172 3.1911

JOB |

Energies

Energy Value Units
SCF Done: -788.576673875 Eh
Zero-point correction 0.345920 Eh
Thermal correction to Energy 0.363647 Eh
Thermal correction to Enthalpy 0.364591 Eh
Thermal correction to Gibbs Free Energy 0.299937 Eh
Sum of electronic and zero-point Energies -788.230754 Eh
Sum of electronic and thermal Energies -788.213027 Eh
Sum of electronic and thermal Enthalpies -788.212083 Eh
Sum of electronic and thermal Free Energies -788.276737 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2206 -0.3221 1.6212 2.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4380 -100.8227 -102.0543 3.2118 -0.9481 -3.1124

Report data Creative Commons License
This HTML file Creative Commons License