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: -114.461209014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2846 0.0000 -0.0000 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8278 -11.4006 -11.3763 0.0000 0.0004 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -114.461209014 Eh
Zero-point correction 0.026984 Eh
Thermal correction to Energy 0.029849 Eh
Thermal correction to Enthalpy 0.030793 Eh
Thermal correction to Gibbs Free Energy 0.005326 Eh
Sum of electronic and zero-point Energies -114.434225 Eh
Sum of electronic and thermal Energies -114.431360 Eh
Sum of electronic and thermal Enthalpies -114.430416 Eh
Sum of electronic and thermal Free Energies -114.455883 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2846 0.0000 -0.0000 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8278 -11.4006 -11.3763 0.0000 0.0004 -0.0000

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