GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-20-ts-t3-t4/3t-tbujohnphos-20-ts-t3-t4-opt 3t-tbujohnphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3821
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H37O2PPd
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: -1782.41207375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0105 0.7338 0.0749 2.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5081 -211.6004 -233.5605 -3.4328 6.4808 3.2748

JOB |

Energies

Energy Value Units
SCF Done: -1782.41207375 Eh
Zero-point correction 0.573920 Eh
Thermal correction to Energy 0.610116 Eh
Thermal correction to Enthalpy 0.611060 Eh
Thermal correction to Gibbs Free Energy 0.507462 Eh
Sum of electronic and zero-point Energies -1781.838154 Eh
Sum of electronic and thermal Energies -1781.801958 Eh
Sum of electronic and thermal Enthalpies -1781.801014 Eh
Sum of electronic and thermal Free Energies -1781.904611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0105 0.7338 0.0749 2.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5079 -211.6003 -233.5606 -3.4328 6.4808 3.2748

JOB |

Energies

Energy Value Units
SCF Done: -1782.41220158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1644 0.7713 0.2191 2.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7655 -212.0279 -233.1174 -3.5057 5.7108 1.7534

JOB |

Energies

Energy Value Units
SCF Done: -1782.41220158 Eh
Zero-point correction 0.574154 Eh
Thermal correction to Energy 0.610231 Eh
Thermal correction to Enthalpy 0.611175 Eh
Thermal correction to Gibbs Free Energy 0.508362 Eh
Sum of electronic and zero-point Energies -1781.838048 Eh
Sum of electronic and thermal Energies -1781.801970 Eh
Sum of electronic and thermal Enthalpies -1781.801026 Eh
Sum of electronic and thermal Free Energies -1781.903840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1644 0.7712 0.2191 2.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7657 -212.0282 -233.1174 -3.5056 5.7107 1.7533

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