GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-02-ts-rxt-c1/3aa-adbrettphos-02-ts-rxt-c1-opt 3aa-adbrettphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5147
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H72BO6PPd
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: -3003.54340697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7593 3.7151 -0.8993 6.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.1543 -381.3774 -381.2666 0.0051 -15.8050 11.6668

JOB |

Energies

Energy Value Units
SCF Done: -3003.54340697 Eh
Zero-point correction 1.127842 Eh
Thermal correction to Energy 1.190189 Eh
Thermal correction to Enthalpy 1.191133 Eh
Thermal correction to Gibbs Free Energy 1.034432 Eh
Sum of electronic and zero-point Energies -3002.415565 Eh
Sum of electronic and thermal Energies -3002.353218 Eh
Sum of electronic and thermal Enthalpies -3002.352274 Eh
Sum of electronic and thermal Free Energies -3002.508975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7593 3.7151 -0.8993 6.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.1543 -381.3774 -381.2667 0.0050 -15.8050 11.6668

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