GENERAL INFO

Title: /3j-brettphos/3j-brettphos-25-ts-t5-t6 3j-brettphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2365
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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: -2770.76532672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2130 -0.8683 0.2340 4.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.6281 -332.8178 -355.1813 -8.9850 8.9739 2.1695

JOB |

Energies

Energy Value Units
SCF Done: -2770.76532671 Eh
Zero-point correction 1.006735 Eh
Thermal correction to Energy 1.067944 Eh
Thermal correction to Enthalpy 1.068888 Eh
Thermal correction to Gibbs Free Energy 0.911459 Eh
Sum of electronic and zero-point Energies -2769.758592 Eh
Sum of electronic and thermal Energies -2769.697383 Eh
Sum of electronic and thermal Enthalpies -2769.696439 Eh
Sum of electronic and thermal Free Energies -2769.853868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2130 -0.8683 0.2340 4.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.6281 -332.8177 -355.1813 -8.9851 8.9739 2.1695

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