GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-02-ts-rxt-c1 9b-cptjohnphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/633
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H38BO4PPd
Calculation type: Geometry optimization TS
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: -2034.23570106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8315 4.0071 -1.0666 5.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1792 -249.0493 -231.9517 4.5989 -0.1326 5.5712

JOB |

Energies

Energy Value Units
SCF Done: -2034.23570106 Eh
Zero-point correction 0.619753 Eh
Thermal correction to Energy 0.658464 Eh
Thermal correction to Enthalpy 0.659408 Eh
Thermal correction to Gibbs Free Energy 0.548638 Eh
Sum of electronic and zero-point Energies -2033.615948 Eh
Sum of electronic and thermal Energies -2033.577237 Eh
Sum of electronic and thermal Enthalpies -2033.576293 Eh
Sum of electronic and thermal Free Energies -2033.687063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8315 4.0071 -1.0665 5.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1792 -249.0497 -231.9521 4.5988 -0.1327 5.5710

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