GENERAL INFO

Title: /3b-potol3/3b-potol3-08-c3-boh3/3b-potol3-08-c3-boh3-opt 3b-potol3-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5071
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H34BO5PPd
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: -2068.98451192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9589 5.6414 0.7305 5.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4360 -249.0402 -229.1980 -2.4175 1.5255 -2.3662

JOB |

Energies

Energy Value Units
SCF Done: -2068.98794628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7131 6.0788 -0.0274 6.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2354 -252.2022 -227.3804 -0.5344 4.3949 -0.6982

JOB |

Energies

Energy Value Units
SCF Done: -2068.98794628 Eh
Zero-point correction 0.570953 Eh
Thermal correction to Energy 0.610796 Eh
Thermal correction to Enthalpy 0.611741 Eh
Thermal correction to Gibbs Free Energy 0.499179 Eh
Sum of electronic and zero-point Energies -2068.416993 Eh
Sum of electronic and thermal Energies -2068.377150 Eh
Sum of electronic and thermal Enthalpies -2068.376206 Eh
Sum of electronic and thermal Free Energies -2068.488767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7132 6.0787 -0.0274 6.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2359 -252.2022 -227.3803 -0.5345 4.3950 -0.6982

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