ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -938.219089702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4313 -3.0302 2.4684 4.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8446 -121.6720 -130.2107 9.7802 3.7436 7.8225

JOB |

Energies

Energy Value Units
SCF Done: -938.219103869 Eh
Zero-point correction 0.309481 Eh
Thermal correction to Energy 0.328594 Eh
Thermal correction to Enthalpy 0.329538 Eh
Thermal correction to Gibbs Free Energy 0.260571 Eh
Sum of electronic and zero-point Energies -937.909623 Eh
Sum of electronic and thermal Energies -937.890510 Eh
Sum of electronic and thermal Enthalpies -937.889566 Eh
Sum of electronic and thermal Free Energies -937.958533 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4661 2.9219 2.5625 4.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8887 -121.2337 -130.4458 9.9844 -3.6854 -7.7200

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