GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-29-ts-xa-t3 3n-tbuxphos-29-ts-xa-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2296
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H55O2PPd
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: -2135.51830982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2414 0.8717 1.9535 3.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.0714 -290.0406 -281.0802 -3.2016 3.2607 1.0381

JOB |

Energies

Energy Value Units
SCF Done: -2135.51830982 Eh
Zero-point correction 0.822734 Eh
Thermal correction to Energy 0.872713 Eh
Thermal correction to Enthalpy 0.873657 Eh
Thermal correction to Gibbs Free Energy 0.743949 Eh
Sum of electronic and zero-point Energies -2134.695576 Eh
Sum of electronic and thermal Energies -2134.645597 Eh
Sum of electronic and thermal Enthalpies -2134.644652 Eh
Sum of electronic and thermal Free Energies -2134.774360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2414 0.8717 1.9535 3.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.0713 -290.0409 -281.0803 -3.2017 3.2607 1.0381

JOB |

Energies

Energy Value Units
SCF Done: -2135.51846466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7415 1.0258 2.1116 3.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.6383 -291.4563 -280.6842 -6.2124 2.9774 0.4063

JOB |

Energies

Energy Value Units
SCF Done: -2135.51846466 Eh
Zero-point correction 0.822329 Eh
Thermal correction to Energy 0.872536 Eh
Thermal correction to Enthalpy 0.873480 Eh
Thermal correction to Gibbs Free Energy 0.742814 Eh
Sum of electronic and zero-point Energies -2134.696136 Eh
Sum of electronic and thermal Energies -2134.645929 Eh
Sum of electronic and thermal Enthalpies -2134.644985 Eh
Sum of electronic and thermal Free Energies -2134.775651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7415 1.0258 2.1116 3.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.6380 -291.4560 -280.6841 -6.2124 2.9775 0.4064

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