GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-20-ts-t3-t4/3h-ptbu3-20-ts-t3-t4-opt 3h-ptbu3-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4627
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H37O2PPd
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: -1478.09957123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7464 1.3041 -0.2864 2.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8805 -173.6962 -192.9393 1.7978 2.6199 -0.0727

JOB |

Energies

Energy Value Units
SCF Done: -1478.09957123 Eh
Zero-point correction 0.525574 Eh
Thermal correction to Energy 0.557696 Eh
Thermal correction to Enthalpy 0.558640 Eh
Thermal correction to Gibbs Free Energy 0.465571 Eh
Sum of electronic and zero-point Energies -1477.573997 Eh
Sum of electronic and thermal Energies -1477.541876 Eh
Sum of electronic and thermal Enthalpies -1477.540932 Eh
Sum of electronic and thermal Free Energies -1477.634000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7464 1.3041 -0.2864 2.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8804 -173.6962 -192.9393 1.7978 2.6199 -0.0727

JOB |

Energies

Energy Value Units
SCF Done: -1478.10079284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8331 1.5669 -0.1155 2.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6787 -174.3809 -192.4727 1.8103 1.1650 -1.5095

JOB |

Energies

Energy Value Units
SCF Done: -1478.10079284 Eh
Zero-point correction 0.525634 Eh
Thermal correction to Energy 0.557746 Eh
Thermal correction to Enthalpy 0.558690 Eh
Thermal correction to Gibbs Free Energy 0.465626 Eh
Sum of electronic and zero-point Energies -1477.575159 Eh
Sum of electronic and thermal Energies -1477.543047 Eh
Sum of electronic and thermal Enthalpies -1477.542103 Eh
Sum of electronic and thermal Free Energies -1477.635167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8331 1.5668 -0.1155 2.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6786 -174.3809 -192.4727 1.8104 1.1650 -1.5095

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