GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-15-t2 9b-cptjohnphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/607
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: -2034.27588172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7175 -2.5750 0.9386 4.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6421 -238.8766 -248.9783 -2.4607 -4.3957 5.2604

JOB |

Energies

Energy Value Units
SCF Done: -2034.27588172 Eh
Zero-point correction 0.621199 Eh
Thermal correction to Energy 0.660686 Eh
Thermal correction to Enthalpy 0.661630 Eh
Thermal correction to Gibbs Free Energy 0.546005 Eh
Sum of electronic and zero-point Energies -2033.654682 Eh
Sum of electronic and thermal Energies -2033.615196 Eh
Sum of electronic and thermal Enthalpies -2033.614251 Eh
Sum of electronic and thermal Free Energies -2033.729876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7175 -2.5751 0.9386 4.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6425 -238.8766 -248.9783 -2.4607 -4.3957 5.2604

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