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: -1018.31307682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9854 -0.6587 -2.5486 4.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9969 -134.5139 -137.2558 -0.6742 21.0651 2.0659

JOB |

Energies

Energy Value Units
SCF Done: -1018.31305380 Eh
Zero-point correction 0.414357 Eh
Thermal correction to Energy 0.438859 Eh
Thermal correction to Enthalpy 0.439804 Eh
Thermal correction to Gibbs Free Energy 0.356549 Eh
Sum of electronic and zero-point Energies -1017.898697 Eh
Sum of electronic and thermal Energies -1017.874194 Eh
Sum of electronic and thermal Enthalpies -1017.873250 Eh
Sum of electronic and thermal Free Energies -1017.956505 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9560 0.7384 2.5732 4.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5093 -134.5469 -137.3117 -0.7142 -20.0091 1.8160

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