ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1360.47551454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5893 3.3437 -2.0041 5.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0741 -162.7023 -162.2449 -2.4724 -3.5205 6.6020

JOB |

Energies

Energy Value Units
SCF Done: -1360.47551454 Eh
Zero-point correction 0.447800 Eh
Thermal correction to Energy 0.476559 Eh
Thermal correction to Enthalpy 0.477504 Eh
Thermal correction to Gibbs Free Energy 0.389572 Eh
Sum of electronic and zero-point Energies -1360.027714 Eh
Sum of electronic and thermal Energies -1359.998955 Eh
Sum of electronic and thermal Enthalpies -1359.998011 Eh
Sum of electronic and thermal Free Energies -1360.085942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5893 3.3437 -2.0041 5.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0742 -162.7024 -162.2450 -2.4724 -3.5206 6.6020

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