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: -1608.72345390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2377 -1.6711 0.8615 1.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1619 -114.5154 -122.3702 4.2049 1.5430 4.9087

JOB |

Energies

Energy Value Units
SCF Done: -1608.72343550 Eh
Zero-point correction 0.268223 Eh
Thermal correction to Energy 0.286404 Eh
Thermal correction to Enthalpy 0.287348 Eh
Thermal correction to Gibbs Free Energy 0.220055 Eh
Sum of electronic and zero-point Energies -1608.455213 Eh
Sum of electronic and thermal Energies -1608.437032 Eh
Sum of electronic and thermal Enthalpies -1608.436087 Eh
Sum of electronic and thermal Free Energies -1608.503380 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1000 1.5731 1.0512 1.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5996 -113.7561 -122.8525 3.8175 -3.5969 -4.4642

Report data Creative Commons License
This HTML file Creative Commons License