GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-65-ts-t3ob-1h2o-t4ob 3n-tbuxphos-65-ts-t3ob-1h2o-t4ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2282
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H50BO5PPd
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: -2002.41345852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1569 -2.2175 -1.4509 4.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3773 -249.0759 -251.2961 5.3763 -1.4142 3.7262

JOB |

Energies

Energy Value Units
SCF Done: -2002.41345852 Eh
Zero-point correction 0.725981 Eh
Thermal correction to Energy 0.771209 Eh
Thermal correction to Enthalpy 0.772153 Eh
Thermal correction to Gibbs Free Energy 0.653292 Eh
Sum of electronic and zero-point Energies -2001.687477 Eh
Sum of electronic and thermal Energies -2001.642249 Eh
Sum of electronic and thermal Enthalpies -2001.641305 Eh
Sum of electronic and thermal Free Energies -2001.760166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1569 -2.2175 -1.4509 4.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3773 -249.0757 -251.2960 5.3763 -1.4143 3.7263

JOB |

Energies

Energy Value Units
SCF Done: -2002.41378672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0747 -1.9929 -1.2145 3.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8665 -247.1625 -252.5534 5.2126 -2.0204 2.9381

JOB |

Energies

Energy Value Units
SCF Done: -2002.41378672 Eh
Zero-point correction 0.726502 Eh
Thermal correction to Energy 0.771524 Eh
Thermal correction to Enthalpy 0.772469 Eh
Thermal correction to Gibbs Free Energy 0.654431 Eh
Sum of electronic and zero-point Energies -2001.687284 Eh
Sum of electronic and thermal Energies -2001.642262 Eh
Sum of electronic and thermal Enthalpies -2001.641318 Eh
Sum of electronic and thermal Free Energies -2001.759356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0748 -1.9929 -1.2145 3.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8666 -247.1625 -252.5534 5.2126 -2.0204 2.9380

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