ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -308.259205547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6043 0.0000 0.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4328 -37.0665 -49.8478 0.0011 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.259205547 Eh
Zero-point correction 0.110869 Eh
Thermal correction to Energy 0.117224 Eh
Thermal correction to Enthalpy 0.118168 Eh
Thermal correction to Gibbs Free Energy 0.080504 Eh
Sum of electronic and zero-point Energies -308.148336 Eh
Sum of electronic and thermal Energies -308.141982 Eh
Sum of electronic and thermal Enthalpies -308.141038 Eh
Sum of electronic and thermal Free Energies -308.178701 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6043 0.0000 0.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4328 -37.0665 -49.8478 0.0011 0.0000 0.0000

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