GENERAL INFO

Title: /3j-brettphos/3j-brettphos-10-ts-c3-c4 3j-brettphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2380
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H63O4PPd
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: -2518.71173157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6075 -0.6690 -6.5246 6.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.4107 -321.8713 -327.2963 -5.5227 3.0087 -13.1638

JOB |

Energies

Energy Value Units
SCF Done: -2518.71173157 Eh
Zero-point correction 0.958158 Eh
Thermal correction to Energy 1.013398 Eh
Thermal correction to Enthalpy 1.014343 Eh
Thermal correction to Gibbs Free Energy 0.871253 Eh
Sum of electronic and zero-point Energies -2517.753573 Eh
Sum of electronic and thermal Energies -2517.698333 Eh
Sum of electronic and thermal Enthalpies -2517.697389 Eh
Sum of electronic and thermal Free Energies -2517.840479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6075 -0.6690 -6.5246 6.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.4107 -321.8713 -327.2963 -5.5227 3.0087 -13.1638

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