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: -1082.99225200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3569 0.2123 -3.3780 4.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9383 -146.0755 -157.4454 -5.4472 1.0299 -0.8998

JOB |

Energies

Energy Value Units
SCF Done: -1082.99229065 Eh
Zero-point correction 0.517159 Eh
Thermal correction to Energy 0.541345 Eh
Thermal correction to Enthalpy 0.542289 Eh
Thermal correction to Gibbs Free Energy 0.464794 Eh
Sum of electronic and zero-point Energies -1082.475131 Eh
Sum of electronic and thermal Energies -1082.450946 Eh
Sum of electronic and thermal Enthalpies -1082.450002 Eh
Sum of electronic and thermal Free Energies -1082.527497 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3608 0.0993 3.3801 4.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9329 -146.4418 -157.2449 5.8761 -1.4443 -1.6850

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