GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-71-ts-t4ob-t4-6mps/3x-tbubrettphos-71-ts-t4ob-t4-6mps-opt 3x-tbubrettphos-71-ts-t4ob-t4-6mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3437
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H64BO8PPd
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: -2692.50519826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3201 -4.5648 2.5266 8.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.8447 -307.4254 -340.8334 2.9825 11.7113 -9.9836

JOB |

Energies

Energy Value Units
SCF Done: -2692.50519826 Eh
Zero-point correction 0.957523 Eh
Thermal correction to Energy 1.019043 Eh
Thermal correction to Enthalpy 1.019988 Eh
Thermal correction to Gibbs Free Energy 0.865541 Eh
Sum of electronic and zero-point Energies -2691.547675 Eh
Sum of electronic and thermal Energies -2691.486155 Eh
Sum of electronic and thermal Enthalpies -2691.485211 Eh
Sum of electronic and thermal Free Energies -2691.639657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3201 -4.5648 2.5266 8.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.8450 -307.4257 -340.8334 2.9823 11.7114 -9.9836

JOB |

Energies

Energy Value Units
SCF Done: -2692.50643451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0736 -4.5876 1.7330 7.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.1388 -309.5229 -338.7820 2.1598 9.8709 -8.6203

JOB |

Energies

Energy Value Units
SCF Done: -2692.50643451 Eh
Zero-point correction 0.957780 Eh
Thermal correction to Energy 1.019202 Eh
Thermal correction to Enthalpy 1.020146 Eh
Thermal correction to Gibbs Free Energy 0.866292 Eh
Sum of electronic and zero-point Energies -2691.548655 Eh
Sum of electronic and thermal Energies -2691.487233 Eh
Sum of electronic and thermal Enthalpies -2691.486288 Eh
Sum of electronic and thermal Free Energies -2691.640142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0737 -4.5876 1.7331 7.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.1386 -309.5226 -338.7820 2.1598 9.8709 -8.6203

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