GENERAL INFO

Title: /3s-brettphos/3s-brettphos-04-ts-c1-c2/3s-brettphos-04-ts-c1-c2-opt 3s-brettphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3919
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: -2694.45948610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2194 -6.0934 -2.7250 6.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.5946 -327.9823 -344.2293 -0.0984 -7.9099 3.3830

JOB |

Energies

Energy Value Units
SCF Done: -2694.45948610 Eh
Zero-point correction 0.986493 Eh
Thermal correction to Energy 1.044962 Eh
Thermal correction to Enthalpy 1.045906 Eh
Thermal correction to Gibbs Free Energy 0.897131 Eh
Sum of electronic and zero-point Energies -2693.472993 Eh
Sum of electronic and thermal Energies -2693.414524 Eh
Sum of electronic and thermal Enthalpies -2693.413580 Eh
Sum of electronic and thermal Free Energies -2693.562355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2194 -6.0934 -2.7251 6.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.5946 -327.9821 -344.2292 -0.0984 -7.9097 3.3829

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