GENERAL INFO

Title: /2c-pph3/2c-pph3-08-c3-boh3 2c-pph3-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2085
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H28BO5PPd
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: -1951.28028449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3221 4.0916 0.7718 4.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3132 -221.3751 -209.2924 -7.6916 -5.5636 3.5298

JOB |

Energies

Energy Value Units
SCF Done: -1951.28028449 Eh
Zero-point correction 0.489642 Eh
Thermal correction to Energy 0.525118 Eh
Thermal correction to Enthalpy 0.526062 Eh
Thermal correction to Gibbs Free Energy 0.420458 Eh
Sum of electronic and zero-point Energies -1950.790643 Eh
Sum of electronic and thermal Energies -1950.755167 Eh
Sum of electronic and thermal Enthalpies -1950.754223 Eh
Sum of electronic and thermal Free Energies -1950.859826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3221 4.0916 0.7718 4.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3134 -221.3752 -209.2924 -7.6915 -5.5636 3.5297

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