GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-80-ts-t5ob-t6ob-6mps/3w-tbuxphos-80-ts-t5ob-t6ob-6mps-opt 3w-tbuxphos-80-ts-t5ob-t6ob-6mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3539
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H52BO6PPd
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: -2078.73674987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2445 -2.9847 -0.6122 3.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2317 -259.8840 -255.8658 2.3080 3.1092 6.8765

JOB |

Energies

Energy Value Units
SCF Done: -2078.73674988 Eh
Zero-point correction 0.750890 Eh
Thermal correction to Energy 0.797751 Eh
Thermal correction to Enthalpy 0.798695 Eh
Thermal correction to Gibbs Free Energy 0.676336 Eh
Sum of electronic and zero-point Energies -2077.985860 Eh
Sum of electronic and thermal Energies -2077.938999 Eh
Sum of electronic and thermal Enthalpies -2077.938055 Eh
Sum of electronic and thermal Free Energies -2078.060414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2445 -2.9847 -0.6122 3.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2318 -259.8840 -255.8658 2.3080 3.1091 6.8765

JOB |

Energies

Energy Value Units
SCF Done: -2078.73711756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1139 -2.3704 -0.5630 3.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2718 -258.2618 -256.9759 2.8732 3.2598 6.8685

JOB |

Energies

Energy Value Units
SCF Done: -2078.73711756 Eh
Zero-point correction 0.751448 Eh
Thermal correction to Energy 0.798142 Eh
Thermal correction to Enthalpy 0.799086 Eh
Thermal correction to Gibbs Free Energy 0.677496 Eh
Sum of electronic and zero-point Energies -2077.985669 Eh
Sum of electronic and thermal Energies -2077.938976 Eh
Sum of electronic and thermal Enthalpies -2077.938031 Eh
Sum of electronic and thermal Free Energies -2078.059621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1139 -2.3704 -0.5630 3.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2716 -258.2616 -256.9759 2.8733 3.2598 6.8685

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