GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-17-ts-t2-t3 2j-ptbu3-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2559
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H40BO5PPd
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: -1730.15832616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7712 -2.3870 -1.0666 3.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3254 -207.6270 -198.7161 0.7405 -0.0294 8.3919

JOB |

Energies

Energy Value Units
SCF Done: -1730.15832616 Eh
Zero-point correction 0.578065 Eh
Thermal correction to Energy 0.616638 Eh
Thermal correction to Enthalpy 0.617582 Eh
Thermal correction to Gibbs Free Energy 0.509397 Eh
Sum of electronic and zero-point Energies -1729.580261 Eh
Sum of electronic and thermal Energies -1729.541688 Eh
Sum of electronic and thermal Enthalpies -1729.540744 Eh
Sum of electronic and thermal Free Energies -1729.648929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7712 -2.3870 -1.0665 3.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3252 -207.6269 -198.7160 0.7405 -0.0295 8.3919

JOB |

Energies

Energy Value Units
SCF Done: -1730.15889474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8956 -1.8321 0.9969 2.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1595 -212.9592 -193.6900 0.6388 0.9705 5.3844

JOB |

Energies

Energy Value Units
SCF Done: -1730.15889474 Eh
Zero-point correction 0.578053 Eh
Thermal correction to Energy 0.616799 Eh
Thermal correction to Enthalpy 0.617743 Eh
Thermal correction to Gibbs Free Energy 0.510414 Eh
Sum of electronic and zero-point Energies -1729.580842 Eh
Sum of electronic and thermal Energies -1729.542096 Eh
Sum of electronic and thermal Enthalpies -1729.541152 Eh
Sum of electronic and thermal Free Energies -1729.648480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8956 -1.8321 0.9970 2.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1596 -212.9592 -193.6900 0.6388 0.9704 5.3844

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