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: -815.617892423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8653 0.5435 2.1656 2.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6519 -104.1267 -107.5359 3.1143 9.5871 -1.1034

JOB |

Energies

Energy Value Units
SCF Done: -815.617886869 Eh
Zero-point correction 0.216137 Eh
Thermal correction to Energy 0.230555 Eh
Thermal correction to Enthalpy 0.231499 Eh
Thermal correction to Gibbs Free Energy 0.174011 Eh
Sum of electronic and zero-point Energies -815.401750 Eh
Sum of electronic and thermal Energies -815.387332 Eh
Sum of electronic and thermal Enthalpies -815.386388 Eh
Sum of electronic and thermal Free Energies -815.443876 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8653 -0.6025 -2.1498 2.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4918 -104.3112 -107.3330 -2.8505 -9.4460 -1.3650

Report data Creative Commons License
This HTML file Creative Commons License