GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-59-ts-t2-t3rh 3o-tbubrettphos-59-ts-t2-t3rh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2246
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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: -2539.88064783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2801 3.0086 -0.1135 6.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.2485 -317.2156 -328.4883 0.3854 1.8874 13.3690

JOB |

Energies

Energy Value Units
SCF Done: -2539.88064783 Eh
Zero-point correction 0.906964 Eh
Thermal correction to Energy 0.964776 Eh
Thermal correction to Enthalpy 0.965720 Eh
Thermal correction to Gibbs Free Energy 0.819044 Eh
Sum of electronic and zero-point Energies -2538.973684 Eh
Sum of electronic and thermal Energies -2538.915872 Eh
Sum of electronic and thermal Enthalpies -2538.914928 Eh
Sum of electronic and thermal Free Energies -2539.061604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2801 3.0086 -0.1135 6.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.2491 -317.2159 -328.4884 0.3854 1.8875 13.3690

JOB |

Energies

Energy Value Units
SCF Done: -2539.88171563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4399 3.1280 -0.5015 6.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.5446 -316.6026 -328.6790 0.7578 -1.7182 11.9728

JOB |

Energies

Energy Value Units
SCF Done: -2539.88171563 Eh
Zero-point correction 0.907546 Eh
Thermal correction to Energy 0.965177 Eh
Thermal correction to Enthalpy 0.966121 Eh
Thermal correction to Gibbs Free Energy 0.819992 Eh
Sum of electronic and zero-point Energies -2538.974170 Eh
Sum of electronic and thermal Energies -2538.916539 Eh
Sum of electronic and thermal Enthalpies -2538.915595 Eh
Sum of electronic and thermal Free Energies -2539.061724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4399 3.1280 -0.5015 6.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.5445 -316.6026 -328.6790 0.7578 -1.7181 11.9728

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