GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-20-ts-t3-t4/3aa-adbrettphos-20-ts-t3-t4-opt 3aa-adbrettphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5111
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H71O4PPd
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: -2827.81769903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2507 3.7796 -0.7777 5.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.4128 -361.0705 -385.1362 13.3930 2.4712 -11.3993

JOB |

Energies

Energy Value Units
SCF Done: -2827.81769903 Eh
Zero-point correction 1.099851 Eh
Thermal correction to Energy 1.158600 Eh
Thermal correction to Enthalpy 1.159544 Eh
Thermal correction to Gibbs Free Energy 1.010186 Eh
Sum of electronic and zero-point Energies -2826.717848 Eh
Sum of electronic and thermal Energies -2826.659100 Eh
Sum of electronic and thermal Enthalpies -2826.658155 Eh
Sum of electronic and thermal Free Energies -2826.807513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2506 3.7796 -0.7778 5.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.4124 -361.0703 -385.1362 13.3930 2.4712 -11.3992

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