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: -744.570215844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7788 -4.8064 1.5088 5.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6718 -90.1364 -90.7276 8.5619 -0.3890 2.2828

JOB |

Energies

Energy Value Units
SCF Done: -744.570183294 Eh
Zero-point correction 0.225743 Eh
Thermal correction to Energy 0.241654 Eh
Thermal correction to Enthalpy 0.242598 Eh
Thermal correction to Gibbs Free Energy 0.181109 Eh
Sum of electronic and zero-point Energies -744.344440 Eh
Sum of electronic and thermal Energies -744.328530 Eh
Sum of electronic and thermal Enthalpies -744.327586 Eh
Sum of electronic and thermal Free Energies -744.389074 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7354 4.2771 2.6905 5.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9253 -89.6211 -92.2252 7.4769 2.1098 -2.3784

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