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: -1718.12322599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8797 2.6260 0.8290 13.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7073 -127.3429 -152.5669 9.4044 0.9116 -0.5839

JOB |

Energies

Energy Value Units
SCF Done: -1718.12322563 Eh
Zero-point correction 0.265727 Eh
Thermal correction to Energy 0.286230 Eh
Thermal correction to Enthalpy 0.287174 Eh
Thermal correction to Gibbs Free Energy 0.213553 Eh
Sum of electronic and zero-point Energies -1717.857498 Eh
Sum of electronic and thermal Energies -1717.836996 Eh
Sum of electronic and thermal Enthalpies -1717.836052 Eh
Sum of electronic and thermal Free Energies -1717.909672 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9447 2.4208 -0.2325 13.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0244 -126.7522 -152.1820 -5.0313 -2.1043 2.6699

Report data Creative Commons License
This HTML file Creative Commons License