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: -1210.49465202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5403 -2.0133 -2.2491 3.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6700 -154.2095 -170.9262 -3.8282 -0.8303 -0.3095

JOB |

Energies

Energy Value Units
SCF Done: -1210.49462956 Eh
Zero-point correction 0.458992 Eh
Thermal correction to Energy 0.485827 Eh
Thermal correction to Enthalpy 0.486771 Eh
Thermal correction to Gibbs Free Energy 0.400281 Eh
Sum of electronic and zero-point Energies -1210.035638 Eh
Sum of electronic and thermal Energies -1210.008803 Eh
Sum of electronic and thermal Enthalpies -1210.007859 Eh
Sum of electronic and thermal Free Energies -1210.094349 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5916 1.8934 -2.3174 3.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6545 -154.7677 -170.6066 -2.6630 1.7735 0.1734

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