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: -652.375006579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1900 0.6984 -2.0314 2.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2294 -89.1317 -83.7229 -4.0545 1.8540 -2.8373

JOB |

Energies

Energy Value Units
SCF Done: -652.374991631 Eh
Zero-point correction 0.228000 Eh
Thermal correction to Energy 0.240781 Eh
Thermal correction to Enthalpy 0.241725 Eh
Thermal correction to Gibbs Free Energy 0.187659 Eh
Sum of electronic and zero-point Energies -652.146992 Eh
Sum of electronic and thermal Energies -652.134210 Eh
Sum of electronic and thermal Enthalpies -652.133266 Eh
Sum of electronic and thermal Free Energies -652.187333 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1910 -0.3135 2.1248 2.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8647 -90.4523 -82.5388 0.9234 -2.6822 -1.4940

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