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: -1839.59666820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6278 -3.0611 -2.5316 4.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7506 -116.5512 -147.7486 17.2367 -2.5030 -2.2361

JOB |

Energies

Energy Value Units
SCF Done: -1839.59670907 Eh
Zero-point correction 0.217379 Eh
Thermal correction to Energy 0.239689 Eh
Thermal correction to Enthalpy 0.240633 Eh
Thermal correction to Gibbs Free Energy 0.165096 Eh
Sum of electronic and zero-point Energies -1839.379330 Eh
Sum of electronic and thermal Energies -1839.357020 Eh
Sum of electronic and thermal Enthalpies -1839.356076 Eh
Sum of electronic and thermal Free Energies -1839.431613 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4284 2.4613 2.5447 4.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8571 -111.2651 -148.0977 -0.0052 1.7100 -2.5281

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