ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2234.23297067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9011 -2.1246 -1.4069 4.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7061 -265.6404 -278.9574 -8.0247 -15.9528 9.4038

JOB |

Energies

Energy Value Units
SCF Done: -2234.23297067 Eh
Zero-point correction 0.840515 Eh
Thermal correction to Energy 0.887374 Eh
Thermal correction to Enthalpy 0.888318 Eh
Thermal correction to Gibbs Free Energy 0.760628 Eh
Sum of electronic and zero-point Energies -2233.392456 Eh
Sum of electronic and thermal Energies -2233.345597 Eh
Sum of electronic and thermal Enthalpies -2233.344652 Eh
Sum of electronic and thermal Free Energies -2233.472342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9011 -2.1246 -1.4069 4.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7061 -265.6404 -278.9573 -8.0247 -15.9528 9.4038

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