GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-44-ts-t3-p1 9f-pcpr3-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2103
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H40O2P2Pd
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: -2049.06731507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6635 3.7746 -2.6035 6.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5434 -222.9739 -224.9503 4.0456 4.8151 2.3414

JOB |

Energies

Energy Value Units
SCF Done: -2049.06731507 Eh
Zero-point correction 0.594712 Eh
Thermal correction to Energy 0.633670 Eh
Thermal correction to Enthalpy 0.634615 Eh
Thermal correction to Gibbs Free Energy 0.522161 Eh
Sum of electronic and zero-point Energies -2048.472603 Eh
Sum of electronic and thermal Energies -2048.433645 Eh
Sum of electronic and thermal Enthalpies -2048.432700 Eh
Sum of electronic and thermal Free Energies -2048.545154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6634 3.7746 -2.6035 6.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5431 -222.9738 -224.9504 4.0456 4.8151 2.3414

JOB |

Energies

Energy Value Units
SCF Done: -2049.06766543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4735 4.3903 -2.0510 6.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3492 -224.3898 -225.0579 4.1788 4.2460 2.0182

JOB |

Energies

Energy Value Units
SCF Done: -2049.06766543 Eh
Zero-point correction 0.595513 Eh
Thermal correction to Energy 0.633991 Eh
Thermal correction to Enthalpy 0.634935 Eh
Thermal correction to Gibbs Free Energy 0.524411 Eh
Sum of electronic and zero-point Energies -2048.472152 Eh
Sum of electronic and thermal Energies -2048.433675 Eh
Sum of electronic and thermal Enthalpies -2048.432731 Eh
Sum of electronic and thermal Free Energies -2048.543255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4735 4.3902 -2.0510 6.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3492 -224.3900 -225.0579 4.1788 4.2459 2.0182

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