GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-17-ts-t2-t3/9b-cptjohnphos-17-ts-t2-t3-opt 9b-cptjohnphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3139
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H40BO5PPd
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: -2110.56052388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3032 0.1484 1.1869 2.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3353 -245.2040 -265.0130 -2.4630 -4.1573 9.8514

JOB |

Energies

Energy Value Units
SCF Done: -2110.56052388 Eh
Zero-point correction 0.644920 Eh
Thermal correction to Energy 0.686443 Eh
Thermal correction to Enthalpy 0.687387 Eh
Thermal correction to Gibbs Free Energy 0.569197 Eh
Sum of electronic and zero-point Energies -2109.915604 Eh
Sum of electronic and thermal Energies -2109.874081 Eh
Sum of electronic and thermal Enthalpies -2109.873137 Eh
Sum of electronic and thermal Free Energies -2109.991327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3032 0.1484 1.1869 2.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3354 -245.2040 -265.0130 -2.4631 -4.1573 9.8514

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