GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-29-ts-xa-t3 3p-me4tbuxphos-29-ts-xa-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2207
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H63O2PPd
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: -2292.43531753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1486 0.3380 -1.5129 4.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.5335 -300.3982 -318.2254 5.3990 -3.0549 -8.4146

JOB |

Energies

Energy Value Units
SCF Done: -2292.43531753 Eh
Zero-point correction 0.930940 Eh
Thermal correction to Energy 0.986667 Eh
Thermal correction to Enthalpy 0.987611 Eh
Thermal correction to Gibbs Free Energy 0.845315 Eh
Sum of electronic and zero-point Energies -2291.504378 Eh
Sum of electronic and thermal Energies -2291.448651 Eh
Sum of electronic and thermal Enthalpies -2291.447707 Eh
Sum of electronic and thermal Free Energies -2291.590002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1486 0.3380 -1.5129 4.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.5334 -300.3982 -318.2254 5.3991 -3.0550 -8.4147

JOB |

Energies

Energy Value Units
SCF Done: -2292.43798777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2952 1.3462 -1.6027 4.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.7843 -299.1011 -317.4981 6.6224 -1.6849 -9.3836

JOB |

Energies

Energy Value Units
SCF Done: -2292.43798777 Eh
Zero-point correction 0.931690 Eh
Thermal correction to Energy 0.986943 Eh
Thermal correction to Enthalpy 0.987888 Eh
Thermal correction to Gibbs Free Energy 0.847637 Eh
Sum of electronic and zero-point Energies -2291.506298 Eh
Sum of electronic and thermal Energies -2291.451044 Eh
Sum of electronic and thermal Enthalpies -2291.450100 Eh
Sum of electronic and thermal Free Energies -2291.590351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2953 1.3463 -1.6027 4.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.7845 -299.1014 -317.4982 6.6224 -1.6849 -9.3835

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