GENERAL INFO

Title: /3e-pcy3/3e-pcy3-16-t2-h2o/3e-pcy3-16-t2-h2o-opt 3e-pcy3-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4865
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H46BO5PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1962.04019263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6683 0.0693 1.6227 3.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6053 -231.0486 -239.8119 6.1828 -2.6865 2.7640

JOB |

Energies

Energy Value Units
SCF Done: -1962.04019263 Eh
Zero-point correction 0.691222 Eh
Thermal correction to Energy 0.731383 Eh
Thermal correction to Enthalpy 0.732327 Eh
Thermal correction to Gibbs Free Energy 0.616749 Eh
Sum of electronic and zero-point Energies -1961.348971 Eh
Sum of electronic and thermal Energies -1961.308810 Eh
Sum of electronic and thermal Enthalpies -1961.307866 Eh
Sum of electronic and thermal Free Energies -1961.423443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6683 0.0693 1.6227 3.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6052 -231.0486 -239.8119 6.1828 -2.6865 2.7640

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