GENERAL INFO

Title: /3s-brettphos/3s-brettphos-20-ts-t3-t4/3s-brettphos-20-ts-t3-t4-opt 3s-brettphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3887
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H63O4PPd
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: -2518.70540069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6854 -1.2126 -1.3668 2.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.7714 -326.1446 -312.6341 5.7845 7.5440 2.3035

JOB |

Energies

Energy Value Units
SCF Done: -2518.70540069 Eh
Zero-point correction 0.956794 Eh
Thermal correction to Energy 1.012888 Eh
Thermal correction to Enthalpy 1.013832 Eh
Thermal correction to Gibbs Free Energy 0.866070 Eh
Sum of electronic and zero-point Energies -2517.748607 Eh
Sum of electronic and thermal Energies -2517.692513 Eh
Sum of electronic and thermal Enthalpies -2517.691569 Eh
Sum of electronic and thermal Free Energies -2517.839331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6854 -1.2126 -1.3668 2.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.7715 -326.1446 -312.6341 5.7845 7.5440 2.3034

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