GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-39-t2-lig 9f-pcpr3-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/376
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H41BO4P2Pd
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: -2224.81812670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0436 5.0472 -0.0532 5.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8384 -244.9094 -232.6588 0.4130 3.1804 -1.8543

JOB |

Energies

Energy Value Units
SCF Done: -2224.81858277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9532 5.3067 0.1523 6.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4851 -245.0200 -233.1967 0.6869 3.0368 -2.2979

JOB |

Energies

Energy Value Units
SCF Done: -2224.81858277 Eh
Zero-point correction 0.620398 Eh
Thermal correction to Energy 0.662896 Eh
Thermal correction to Enthalpy 0.663840 Eh
Thermal correction to Gibbs Free Energy 0.541607 Eh
Sum of electronic and zero-point Energies -2224.198185 Eh
Sum of electronic and thermal Energies -2224.155687 Eh
Sum of electronic and thermal Enthalpies -2224.154743 Eh
Sum of electronic and thermal Free Energies -2224.276976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9532 5.3066 0.1523 6.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4857 -245.0200 -233.1968 0.6871 3.0368 -2.2979

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