GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-13-t1 9b-cptjohnphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/611
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H38BO4PPd
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: -2034.26466556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7687 0.5323 1.7886 3.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1800 -245.7946 -250.0763 -4.0267 -6.0560 -7.3710

JOB |

Energies

Energy Value Units
SCF Done: -2034.26466556 Eh
Zero-point correction 0.621175 Eh
Thermal correction to Energy 0.660079 Eh
Thermal correction to Enthalpy 0.661023 Eh
Thermal correction to Gibbs Free Energy 0.550726 Eh
Sum of electronic and zero-point Energies -2033.643491 Eh
Sum of electronic and thermal Energies -2033.604587 Eh
Sum of electronic and thermal Enthalpies -2033.603643 Eh
Sum of electronic and thermal Free Energies -2033.713940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7687 0.5323 1.7886 3.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1802 -245.7946 -250.0763 -4.0267 -6.0560 -7.3710

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