GENERAL INFO

Title: /3b-potol3/3b-potol3-17-ts-t2-t3/3b-potol3-17-ts-t2-t3-opt 3b-potol3-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5053
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H34BO5PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2068.92003058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5172 -1.9030 0.1172 4.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7138 -245.9596 -238.1147 -4.1693 2.6605 -0.2644

JOB |

Energies

Energy Value Units
SCF Done: -2068.92003058 Eh
Zero-point correction 0.566536 Eh
Thermal correction to Energy 0.607659 Eh
Thermal correction to Enthalpy 0.608603 Eh
Thermal correction to Gibbs Free Energy 0.490523 Eh
Sum of electronic and zero-point Energies -2068.353495 Eh
Sum of electronic and thermal Energies -2068.312372 Eh
Sum of electronic and thermal Enthalpies -2068.311427 Eh
Sum of electronic and thermal Free Energies -2068.429508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5172 -1.9030 0.1173 4.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7143 -245.9596 -238.1145 -4.1692 2.6603 -0.2645

JOB |

Energies

Energy Value Units
SCF Done: -2068.92721814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1846 -2.1894 1.3279 4.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5105 -245.1321 -233.9454 -3.8333 2.8762 -3.2741

JOB |

Energies

Energy Value Units
SCF Done: -2068.92721814 Eh
Zero-point correction 0.567401 Eh
Thermal correction to Energy 0.609027 Eh
Thermal correction to Enthalpy 0.609971 Eh
Thermal correction to Gibbs Free Energy 0.491830 Eh
Sum of electronic and zero-point Energies -2068.359817 Eh
Sum of electronic and thermal Energies -2068.318191 Eh
Sum of electronic and thermal Enthalpies -2068.317247 Eh
Sum of electronic and thermal Free Energies -2068.435388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1846 -2.1894 1.3279 4.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5107 -245.1321 -233.9452 -3.8333 2.8761 -3.2740

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