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: -822.948976996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2245 -0.6857 5.1481 5.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3046 -117.2760 -102.6486 0.7698 0.3299 -3.6814

JOB |

Energies

Energy Value Units
SCF Done: -822.948928664 Eh
Zero-point correction 0.363259 Eh
Thermal correction to Energy 0.384028 Eh
Thermal correction to Enthalpy 0.384973 Eh
Thermal correction to Gibbs Free Energy 0.311664 Eh
Sum of electronic and zero-point Energies -822.585669 Eh
Sum of electronic and thermal Energies -822.564900 Eh
Sum of electronic and thermal Enthalpies -822.563956 Eh
Sum of electronic and thermal Free Energies -822.637264 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1233 0.6391 -5.1578 5.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9166 -117.6402 -102.9181 -1.1201 -0.2712 -3.7643

Report data Creative Commons License
This HTML file Creative Commons License