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: -735.154675708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7298 -4.3482 1.6367 4.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6718 -132.7299 -106.0635 6.2686 -0.1893 3.5610

JOB |

Energies

Energy Value Units
SCF Done: -735.154720556 Eh
Zero-point correction 0.422398 Eh
Thermal correction to Energy 0.444941 Eh
Thermal correction to Enthalpy 0.445885 Eh
Thermal correction to Gibbs Free Energy 0.366266 Eh
Sum of electronic and zero-point Energies -734.732323 Eh
Sum of electronic and thermal Energies -734.709780 Eh
Sum of electronic and thermal Enthalpies -734.708836 Eh
Sum of electronic and thermal Free Energies -734.788454 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9076 -3.8884 2.4129 4.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8167 -130.0962 -108.8527 6.7317 -1.7206 8.6391

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