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: -691.588900222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0893 -0.3382 2.7599 2.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2690 -77.3275 -95.6943 -6.2586 -4.5839 1.2743

JOB |

Energies

Energy Value Units
SCF Done: -691.588885225 Eh
Zero-point correction 0.252241 Eh
Thermal correction to Energy 0.268317 Eh
Thermal correction to Enthalpy 0.269261 Eh
Thermal correction to Gibbs Free Energy 0.207151 Eh
Sum of electronic and zero-point Energies -691.336645 Eh
Sum of electronic and thermal Energies -691.320568 Eh
Sum of electronic and thermal Enthalpies -691.319624 Eh
Sum of electronic and thermal Free Energies -691.381734 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9855 0.1028 -2.8174 2.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7829 -79.2205 -95.2888 6.9801 3.9668 -1.3087

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