ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -880.737464017 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1948 12.2117 -9.2065 15.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7169 -72.2636 -82.3082 -14.2455 3.8254 -22.1477

JOB |

Energies

Energy Value Units
SCF Done: -880.737464017 Eh
Zero-point correction 0.409618 Eh
Thermal correction to Energy 0.430290 Eh
Thermal correction to Enthalpy 0.431235 Eh
Thermal correction to Gibbs Free Energy 0.359067 Eh
Sum of electronic and zero-point Energies -880.327846 Eh
Sum of electronic and thermal Energies -880.307174 Eh
Sum of electronic and thermal Enthalpies -880.306229 Eh
Sum of electronic and thermal Free Energies -880.378397 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1779 12.1300 -9.1318 15.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3807 -72.8198 -82.8085 -14.5440 3.1412 -22.2222

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