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: -2027.18634688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0975 -0.1076 -2.6900 13.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0623 -168.8719 -180.1398 -6.8464 17.0765 -0.7016

JOB |

Energies

Energy Value Units
SCF Done: -2027.18631612 Eh
Zero-point correction 0.268369 Eh
Thermal correction to Energy 0.294930 Eh
Thermal correction to Enthalpy 0.295875 Eh
Thermal correction to Gibbs Free Energy 0.208869 Eh
Sum of electronic and zero-point Energies -2026.917947 Eh
Sum of electronic and thermal Energies -2026.891386 Eh
Sum of electronic and thermal Enthalpies -2026.890442 Eh
Sum of electronic and thermal Free Energies -2026.977448 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0651 -0.2121 2.8383 13.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0351 -169.1350 -180.6396 4.6717 -15.3048 -0.3568

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