ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1478.12883781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5758 -0.5139 -2.5557 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1014 -183.3140 -180.3800 2.9000 1.6243 -8.2282

JOB |

Energies

Energy Value Units
SCF Done: -1478.12883781 Eh
Zero-point correction 0.531152 Eh
Thermal correction to Energy 0.563385 Eh
Thermal correction to Enthalpy 0.564330 Eh
Thermal correction to Gibbs Free Energy 0.470761 Eh
Sum of electronic and zero-point Energies -1477.597686 Eh
Sum of electronic and thermal Energies -1477.565452 Eh
Sum of electronic and thermal Enthalpies -1477.564508 Eh
Sum of electronic and thermal Free Energies -1477.658077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5758 -0.5139 -2.5557 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1015 -183.3140 -180.3801 2.9000 1.6242 -8.2282

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