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: -856.815940238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6759 -0.8367 -1.8764 2.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1007 -121.3002 -134.8017 -4.9574 -8.2042 -4.2482

JOB |

Energies

Energy Value Units
SCF Done: -856.815937258 Eh
Zero-point correction 0.506281 Eh
Thermal correction to Energy 0.532667 Eh
Thermal correction to Enthalpy 0.533611 Eh
Thermal correction to Gibbs Free Energy 0.445799 Eh
Sum of electronic and zero-point Energies -856.309656 Eh
Sum of electronic and thermal Energies -856.283270 Eh
Sum of electronic and thermal Enthalpies -856.282326 Eh
Sum of electronic and thermal Free Energies -856.370139 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6828 0.8105 -1.8854 2.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2644 -121.1975 -134.9532 -4.8554 8.4128 4.1288

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