GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-64-ts-t3ob-t4ob/3x-tbubrettphos-64-ts-t3ob-t4ob-opt 3x-tbubrettphos-64-ts-t3ob-t4ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3451
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: -2539.88953356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0597 2.0170 0.5050 7.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.8991 -313.1633 -329.5278 -6.4027 -8.2287 -11.2015

JOB |

Energies

Energy Value Units
SCF Done: -2539.88953356 Eh
Zero-point correction 0.907611 Eh
Thermal correction to Energy 0.965241 Eh
Thermal correction to Enthalpy 0.966185 Eh
Thermal correction to Gibbs Free Energy 0.818545 Eh
Sum of electronic and zero-point Energies -2538.981922 Eh
Sum of electronic and thermal Energies -2538.924293 Eh
Sum of electronic and thermal Enthalpies -2538.923349 Eh
Sum of electronic and thermal Free Energies -2539.070989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0597 2.0170 0.5050 7.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.9002 -313.1634 -329.5279 -6.4029 -8.2286 -11.2016

JOB |

Energies

Energy Value Units
SCF Done: -2539.88993847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7168 2.1701 1.1799 7.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7513 -313.9438 -330.2643 -2.9739 -1.5284 -11.5600

JOB |

Energies

Energy Value Units
SCF Done: -2539.88993847 Eh
Zero-point correction 0.907915 Eh
Thermal correction to Energy 0.965491 Eh
Thermal correction to Enthalpy 0.966435 Eh
Thermal correction to Gibbs Free Energy 0.818774 Eh
Sum of electronic and zero-point Energies -2538.982024 Eh
Sum of electronic and thermal Energies -2538.924448 Eh
Sum of electronic and thermal Enthalpies -2538.923503 Eh
Sum of electronic and thermal Free Energies -2539.071165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7168 2.1701 1.1800 7.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7511 -313.9438 -330.2643 -2.9739 -1.5284 -11.5600

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