GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-14-ts-t1-t2/3aa-adbrettphos-14-ts-t1-t2-opt 3aa-adbrettphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5123
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H72BO6PPd
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: -3003.56637939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4197 5.2052 -1.4829 5.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.9736 -369.5035 -406.7794 11.2213 5.5194 -5.5739

JOB |

Energies

Energy Value Units
SCF Done: -3003.56637939 Eh
Zero-point correction 1.127887 Eh
Thermal correction to Energy 1.189812 Eh
Thermal correction to Enthalpy 1.190756 Eh
Thermal correction to Gibbs Free Energy 1.036528 Eh
Sum of electronic and zero-point Energies -3002.438492 Eh
Sum of electronic and thermal Energies -3002.376567 Eh
Sum of electronic and thermal Enthalpies -3002.375623 Eh
Sum of electronic and thermal Free Energies -3002.529852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4196 5.2051 -1.4830 5.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.9745 -369.5033 -406.7794 11.2214 5.5194 -5.5740

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