GENERAL INFO

Title: /3a-pph3/3a-pph3-39-t2-lig/3a-pph3-39-t2-lig-opt 3a-pph3-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5167
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H41BO4P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2909.67287273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7877 4.7486 -1.7663 5.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.0168 -328.3333 -314.4313 3.7399 2.4181 4.4782

JOB |

Energies

Energy Value Units
SCF Done: -2909.67289146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8244 4.7849 -1.7384 5.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.2062 -328.3926 -314.2918 3.7802 2.2832 4.1692

JOB |

Energies

Energy Value Units
SCF Done: -2909.67289146 Eh
Zero-point correction 0.731328 Eh
Thermal correction to Energy 0.783484 Eh
Thermal correction to Enthalpy 0.784428 Eh
Thermal correction to Gibbs Free Energy 0.638118 Eh
Sum of electronic and zero-point Energies -2908.941564 Eh
Sum of electronic and thermal Energies -2908.889407 Eh
Sum of electronic and thermal Enthalpies -2908.888463 Eh
Sum of electronic and thermal Free Energies -2909.034774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8244 4.7849 -1.7383 5.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.2065 -328.3928 -314.2919 3.7803 2.2832 4.1690

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