GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-23-ts-c5-c6/3x-tbubrettphos-23-ts-c5-c6-opt 3x-tbubrettphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3481
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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: -2616.17848094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2888 -4.7984 -1.2044 7.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.4586 -311.2795 -329.2587 -8.7115 -9.3964 8.3990

JOB |

Energies

Energy Value Units
SCF Done: -2616.17848094 Eh
Zero-point correction 0.932484 Eh
Thermal correction to Energy 0.991849 Eh
Thermal correction to Enthalpy 0.992793 Eh
Thermal correction to Gibbs Free Energy 0.842541 Eh
Sum of electronic and zero-point Energies -2615.245997 Eh
Sum of electronic and thermal Energies -2615.186632 Eh
Sum of electronic and thermal Enthalpies -2615.185688 Eh
Sum of electronic and thermal Free Energies -2615.335940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2888 -4.7984 -1.2044 7.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.4588 -311.2795 -329.2588 -8.7115 -9.3963 8.3989

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