GENERAL INFO

Title: /3a-pph3/3a-pph3-44-ts-t3-p1/3a-pph3-44-ts-t3-p1-opt 3a-pph3-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5157
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H40O2P2Pd
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: -2733.91493384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6203 3.6107 -2.0604 4.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.7764 -319.9642 -300.5606 4.0368 3.4763 -0.2602

JOB |

Energies

Energy Value Units
SCF Done: -2733.91493384 Eh
Zero-point correction 0.707406 Eh
Thermal correction to Energy 0.755689 Eh
Thermal correction to Enthalpy 0.756633 Eh
Thermal correction to Gibbs Free Energy 0.621671 Eh
Sum of electronic and zero-point Energies -2733.207528 Eh
Sum of electronic and thermal Energies -2733.159245 Eh
Sum of electronic and thermal Enthalpies -2733.158301 Eh
Sum of electronic and thermal Free Energies -2733.293263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6203 3.6107 -2.0604 4.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.7761 -319.9638 -300.5603 4.0367 3.4762 -0.2603

JOB |

Energies

Energy Value Units
SCF Done: -2733.91594380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6767 3.5380 -2.3661 5.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.2726 -320.2745 -300.3653 4.0512 3.7430 0.6835

JOB |

Energies

Energy Value Units
SCF Done: -2733.91594380 Eh
Zero-point correction 0.707470 Eh
Thermal correction to Energy 0.755656 Eh
Thermal correction to Enthalpy 0.756601 Eh
Thermal correction to Gibbs Free Energy 0.622991 Eh
Sum of electronic and zero-point Energies -2733.208474 Eh
Sum of electronic and thermal Energies -2733.160287 Eh
Sum of electronic and thermal Enthalpies -2733.159343 Eh
Sum of electronic and thermal Free Energies -2733.292953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6767 3.5380 -2.3661 5.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.2724 -320.2746 -300.3654 4.0512 3.7429 0.6836

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