ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2770.76737913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3799 4.2443 3.0208 7.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.8423 -342.6293 -351.3456 -6.5796 -6.4308 0.2263

JOB |

Energies

Energy Value Units
SCF Done: -2770.76737913 Eh
Zero-point correction 1.012865 Eh
Thermal correction to Energy 1.073038 Eh
Thermal correction to Enthalpy 1.073982 Eh
Thermal correction to Gibbs Free Energy 0.920967 Eh
Sum of electronic and zero-point Energies -2769.754514 Eh
Sum of electronic and thermal Energies -2769.694341 Eh
Sum of electronic and thermal Enthalpies -2769.693397 Eh
Sum of electronic and thermal Free Energies -2769.846412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3799 4.2443 3.0208 7.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.8422 -342.6293 -351.3455 -6.5796 -6.4308 0.2263

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