GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-02-ts-rxt-c1/3j-iprjohnphos-02-ts-rxt-c1-opt 3j-iprjohnphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4501
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H34BO4PPd
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: -1879.69884940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6084 -4.5673 2.0298 5.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0945 -226.1419 -216.8767 10.8099 7.4406 -3.4576

JOB |

Energies

Energy Value Units
SCF Done: -1879.69884940 Eh
Zero-point correction 0.548223 Eh
Thermal correction to Energy 0.584738 Eh
Thermal correction to Enthalpy 0.585682 Eh
Thermal correction to Gibbs Free Energy 0.482267 Eh
Sum of electronic and zero-point Energies -1879.150627 Eh
Sum of electronic and thermal Energies -1879.114111 Eh
Sum of electronic and thermal Enthalpies -1879.113167 Eh
Sum of electronic and thermal Free Energies -1879.216583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6084 -4.5673 2.0297 5.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0946 -226.1420 -216.8766 10.8099 7.4405 -3.4577

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