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: -1861.38231725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0209 5.3135 0.6405 6.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8194 -132.3640 -143.1067 -7.5587 -5.9122 -5.1052

JOB |

Energies

Energy Value Units
SCF Done: -1861.38227175 Eh
Zero-point correction 0.248108 Eh
Thermal correction to Energy 0.270333 Eh
Thermal correction to Enthalpy 0.271277 Eh
Thermal correction to Gibbs Free Energy 0.189581 Eh
Sum of electronic and zero-point Energies -1861.134164 Eh
Sum of electronic and thermal Energies -1861.111938 Eh
Sum of electronic and thermal Enthalpies -1861.110994 Eh
Sum of electronic and thermal Free Energies -1861.192690 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5174 -5.6056 -0.0578 6.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5082 -130.0692 -138.4213 -9.9905 0.9311 4.7078

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