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: -1169.34322758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8733 -2.0354 -2.0062 4.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7991 -166.9930 -154.2796 15.3574 0.1842 -0.9298

JOB |

Energies

Energy Value Units
SCF Done: -1169.34325649 Eh
Zero-point correction 0.497503 Eh
Thermal correction to Energy 0.527155 Eh
Thermal correction to Enthalpy 0.528099 Eh
Thermal correction to Gibbs Free Energy 0.429541 Eh
Sum of electronic and zero-point Energies -1168.845753 Eh
Sum of electronic and thermal Energies -1168.816101 Eh
Sum of electronic and thermal Enthalpies -1168.815157 Eh
Sum of electronic and thermal Free Energies -1168.913716 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8137 -2.1786 1.9392 4.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2629 -168.5066 -154.4195 -14.6108 0.0630 0.7555

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