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: -1352.70769694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4173 3.1277 -0.4252 3.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5808 -163.7251 -175.1781 14.4236 -2.6923 7.1520

JOB |

Energies

Energy Value Units
SCF Done: -1352.70768553 Eh
Zero-point correction 0.409046 Eh
Thermal correction to Energy 0.437032 Eh
Thermal correction to Enthalpy 0.437976 Eh
Thermal correction to Gibbs Free Energy 0.344088 Eh
Sum of electronic and zero-point Energies -1352.298640 Eh
Sum of electronic and thermal Energies -1352.270653 Eh
Sum of electronic and thermal Enthalpies -1352.269709 Eh
Sum of electronic and thermal Free Energies -1352.363597 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2808 3.2424 -0.3012 3.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1663 -165.0772 -174.6261 11.9739 -1.9396 7.5977

Report data Creative Commons License
This HTML file Creative Commons License