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: -815.099199390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7598 -0.7685 -2.0973 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9498 -119.5192 -118.5192 3.6361 -0.4208 0.2823

JOB |

Energies

Energy Value Units
SCF Done: -815.099189212 Eh
Zero-point correction 0.432125 Eh
Thermal correction to Energy 0.455403 Eh
Thermal correction to Enthalpy 0.456347 Eh
Thermal correction to Gibbs Free Energy 0.376994 Eh
Sum of electronic and zero-point Energies -814.667064 Eh
Sum of electronic and thermal Energies -814.643787 Eh
Sum of electronic and thermal Enthalpies -814.642843 Eh
Sum of electronic and thermal Free Energies -814.722195 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6421 1.6866 1.5202 2.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2604 -118.8153 -118.9643 -3.3835 1.8456 0.6336

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