ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2537.57279287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7136 -3.9596 -4.3377 6.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.6157 -299.2888 -328.3438 13.2163 -3.7731 -6.8077

JOB |

Energies

Energy Value Units
SCF Done: -2537.57279287 Eh
Zero-point correction 0.877351 Eh
Thermal correction to Energy 0.930148 Eh
Thermal correction to Enthalpy 0.931092 Eh
Thermal correction to Gibbs Free Energy 0.788323 Eh
Sum of electronic and zero-point Energies -2536.695442 Eh
Sum of electronic and thermal Energies -2536.642645 Eh
Sum of electronic and thermal Enthalpies -2536.641701 Eh
Sum of electronic and thermal Free Energies -2536.784469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7136 -3.9596 -4.3377 6.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.6157 -299.2888 -328.3438 13.2163 -3.7731 -6.8076

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