GENERAL INFO

Title: /3s-brettphos/3s-brettphos-33-ts-rxt-ya/3s-brettphos-33-ts-rxt-ya-opt 3s-brettphos-33-ts-rxt-ya-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3875
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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: -2694.47154213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5901 -6.3943 3.4000 10.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.4885 -329.3453 -338.2993 -2.3562 4.0538 -15.3627

JOB |

Energies

Energy Value Units
SCF Done: -2694.47154213 Eh
Zero-point correction 0.985976 Eh
Thermal correction to Energy 1.044570 Eh
Thermal correction to Enthalpy 1.045514 Eh
Thermal correction to Gibbs Free Energy 0.894459 Eh
Sum of electronic and zero-point Energies -2693.485566 Eh
Sum of electronic and thermal Energies -2693.426972 Eh
Sum of electronic and thermal Enthalpies -2693.426028 Eh
Sum of electronic and thermal Free Energies -2693.577083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5901 -6.3943 3.4000 10.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.4886 -329.3457 -338.2995 -2.3562 4.0537 -15.3625

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