ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1935.38164648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3504 5.0624 1.3776 5.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.6628 -252.2028 -252.4937 -14.6937 8.8237 13.8011

JOB |

Energies

Energy Value Units
SCF Done: -1935.38164648 Eh
Zero-point correction 0.683994 Eh
Thermal correction to Energy 0.722200 Eh
Thermal correction to Enthalpy 0.723144 Eh
Thermal correction to Gibbs Free Energy 0.615174 Eh
Sum of electronic and zero-point Energies -1934.697653 Eh
Sum of electronic and thermal Energies -1934.659447 Eh
Sum of electronic and thermal Enthalpies -1934.658503 Eh
Sum of electronic and thermal Free Energies -1934.766472 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3504 5.0624 1.3776 5.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.6631 -252.2031 -252.4937 -14.6937 8.8238 13.8010

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