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: -1406.98177533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4323 -3.7310 3.5951 5.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4183 -111.1751 -102.5131 7.5093 -9.9509 -4.2949

JOB |

Energies

Energy Value Units
SCF Done: -1406.98179411 Eh
Zero-point correction 0.206378 Eh
Thermal correction to Energy 0.225696 Eh
Thermal correction to Enthalpy 0.226641 Eh
Thermal correction to Gibbs Free Energy 0.155720 Eh
Sum of electronic and zero-point Energies -1406.775416 Eh
Sum of electronic and thermal Energies -1406.756098 Eh
Sum of electronic and thermal Enthalpies -1406.755154 Eh
Sum of electronic and thermal Free Energies -1406.826074 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8099 3.6483 -3.5089 5.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4999 -106.7226 -104.2672 -11.2038 6.5977 -5.6431

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