ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2234.22883322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7077 -3.9238 -1.5746 7.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3322 -259.7378 -282.4056 10.6165 2.2522 -5.5951

JOB |

Energies

Energy Value Units
SCF Done: -2234.22883322 Eh
Zero-point correction 0.841866 Eh
Thermal correction to Energy 0.887906 Eh
Thermal correction to Enthalpy 0.888850 Eh
Thermal correction to Gibbs Free Energy 0.765273 Eh
Sum of electronic and zero-point Energies -2233.386967 Eh
Sum of electronic and thermal Energies -2233.340928 Eh
Sum of electronic and thermal Enthalpies -2233.339983 Eh
Sum of electronic and thermal Free Energies -2233.463560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7077 -3.9238 -1.5746 7.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3321 -259.7379 -282.4057 10.6165 2.2522 -5.5951

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