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: -1674.02183995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9160 -11.7836 0.1838 11.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4816 -190.3348 -178.9092 -5.3286 2.5950 -0.0918

JOB |

Energies

Energy Value Units
SCF Done: -1674.02183757 Eh
Zero-point correction 0.300734 Eh
Thermal correction to Energy 0.323490 Eh
Thermal correction to Enthalpy 0.324434 Eh
Thermal correction to Gibbs Free Energy 0.246359 Eh
Sum of electronic and zero-point Energies -1673.721104 Eh
Sum of electronic and thermal Energies -1673.698348 Eh
Sum of electronic and thermal Enthalpies -1673.697404 Eh
Sum of electronic and thermal Free Energies -1673.775479 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7693 11.7956 0.0033 11.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4259 -192.7441 -179.0038 7.1670 -0.0979 -0.0121

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