GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-27-ts-t2-xa/3y-me4tbuxphos-27-ts-t2-xa-opt 3y-me4tbuxphos-27-ts-t2-xa-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3353
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.18368738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1410 0.0558 2.4937 4.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.5737 -324.2932 -322.9871 -1.3069 2.3893 2.5953

JOB |

Energies

Energy Value Units
SCF Done: -2468.18368738 Eh
Zero-point correction 0.956506 Eh
Thermal correction to Energy 1.015324 Eh
Thermal correction to Enthalpy 1.016268 Eh
Thermal correction to Gibbs Free Energy 0.866679 Eh
Sum of electronic and zero-point Energies -2467.227181 Eh
Sum of electronic and thermal Energies -2467.168363 Eh
Sum of electronic and thermal Enthalpies -2467.167419 Eh
Sum of electronic and thermal Free Energies -2467.317009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1410 0.0558 2.4937 4.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.5737 -324.2932 -322.9871 -1.3069 2.3893 2.5952

JOB |

Energies

Energy Value Units
SCF Done: -2468.18316552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3244 0.4761 2.6077 5.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.0213 -324.5770 -321.6646 -0.6339 3.1850 3.1073

JOB |

Energies

Energy Value Units
SCF Done: -2468.18316552 Eh
Zero-point correction 0.956328 Eh
Thermal correction to Energy 1.015190 Eh
Thermal correction to Enthalpy 1.016134 Eh
Thermal correction to Gibbs Free Energy 0.866302 Eh
Sum of electronic and zero-point Energies -2467.226837 Eh
Sum of electronic and thermal Energies -2467.167976 Eh
Sum of electronic and thermal Enthalpies -2467.167032 Eh
Sum of electronic and thermal Free Energies -2467.316863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3244 0.4761 2.6078 5.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.0212 -324.5769 -321.6646 -0.6340 3.1850 3.1073

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