GENERAL INFO

Title: /3c-pipr3/3c-pipr3-17-ts-t2-t3/3c-pipr3-17-ts-t2-t3-opt 3c-pipr3-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4999
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H34BO5PPd
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: -1612.48078245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1761 -2.2154 0.2858 3.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2756 -176.1483 -190.8999 -1.2716 -0.4657 -0.7323

JOB |

Energies

Energy Value Units
SCF Done: -1612.48078245 Eh
Zero-point correction 0.496748 Eh
Thermal correction to Energy 0.531422 Eh
Thermal correction to Enthalpy 0.532366 Eh
Thermal correction to Gibbs Free Energy 0.431206 Eh
Sum of electronic and zero-point Energies -1611.984034 Eh
Sum of electronic and thermal Energies -1611.949360 Eh
Sum of electronic and thermal Enthalpies -1611.948416 Eh
Sum of electronic and thermal Free Energies -1612.049576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1761 -2.2154 0.2858 3.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2757 -176.1484 -190.8999 -1.2715 -0.4657 -0.7323

JOB |

Energies

Energy Value Units
SCF Done: -1612.48317575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9681 -0.3464 1.2977 3.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1834 -176.2711 -188.4369 0.6599 -0.8739 0.8405

JOB |

Energies

Energy Value Units
SCF Done: -1612.48317576 Eh
Zero-point correction 0.495895 Eh
Thermal correction to Energy 0.531116 Eh
Thermal correction to Enthalpy 0.532061 Eh
Thermal correction to Gibbs Free Energy 0.429690 Eh
Sum of electronic and zero-point Energies -1611.987281 Eh
Sum of electronic and thermal Energies -1611.952059 Eh
Sum of electronic and thermal Enthalpies -1611.951115 Eh
Sum of electronic and thermal Free Energies -1612.053486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9681 -0.3464 1.2976 3.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1836 -176.2711 -188.4369 0.6600 -0.8739 0.8405

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