ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -503.092152221 Eh
Zero-point correction 0.298052 Eh
Thermal correction to Energy 0.314712 Eh
Thermal correction to Enthalpy 0.315657 Eh
Thermal correction to Gibbs Free Energy 0.253265 Eh
Sum of electronic and zero-point Energies -502.794100 Eh
Sum of electronic and thermal Energies -502.777440 Eh
Sum of electronic and thermal Enthalpies -502.776496 Eh
Sum of electronic and thermal Free Energies -502.838887 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7641 -2.3331 0.4122 3.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4656 -116.0405 -95.5886 -10.5817 3.2861 3.3565

JOB |

Energies

Energy Value Units
SCF Done: -503.092152221 Eh
Zero-point correction 0.298052 Eh
Thermal correction to Energy 0.314712 Eh
Thermal correction to Enthalpy 0.315657 Eh
Thermal correction to Gibbs Free Energy 0.253265 Eh
Sum of electronic and zero-point Energies -502.794100 Eh
Sum of electronic and thermal Energies -502.777440 Eh
Sum of electronic and thermal Enthalpies -502.776496 Eh
Sum of electronic and thermal Free Energies -502.838887 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7641 -2.3331 0.4122 3.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4656 -116.0405 -95.5886 -10.5817 3.2861 3.3565

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