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: -785.466635112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8851 4.5129 -2.4254 7.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9736 -111.2704 -114.5698 21.7821 -12.5154 -3.9448

JOB |

Energies

Energy Value Units
SCF Done: -785.466637978 Eh
Zero-point correction 0.336728 Eh
Thermal correction to Energy 0.356224 Eh
Thermal correction to Enthalpy 0.357169 Eh
Thermal correction to Gibbs Free Energy 0.286782 Eh
Sum of electronic and zero-point Energies -785.129910 Eh
Sum of electronic and thermal Energies -785.110414 Eh
Sum of electronic and thermal Enthalpies -785.109469 Eh
Sum of electronic and thermal Free Energies -785.179856 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7652 3.4806 -3.9098 7.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9366 -112.8359 -114.0711 17.5751 -20.3271 -3.8138

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