GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-10-ts-c3-c4/3aa-adbrettphos-10-ts-c3-c4-opt 3aa-adbrettphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5131
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H71O4PPd
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: -2827.79987430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3277 3.9882 -3.1765 5.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.8211 -356.0299 -387.1478 -2.7064 -11.4651 16.3348

JOB |

Energies

Energy Value Units
SCF Done: -2827.79987430 Eh
Zero-point correction 1.099490 Eh
Thermal correction to Energy 1.158634 Eh
Thermal correction to Enthalpy 1.159578 Eh
Thermal correction to Gibbs Free Energy 1.009778 Eh
Sum of electronic and zero-point Energies -2826.700384 Eh
Sum of electronic and thermal Energies -2826.641240 Eh
Sum of electronic and thermal Enthalpies -2826.640296 Eh
Sum of electronic and thermal Free Energies -2826.790096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3277 3.9881 -3.1765 5.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.8210 -356.0299 -387.1479 -2.7064 -11.4652 16.3348

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