GENERAL INFO

Title: /Pd/BS1/PMe3 OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69047
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C9H14BrPPd
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3392.14163658 Eh
Zero-point correction 0.205345 Eh
Thermal correction to Energy 0.221038 Eh
Thermal correction to Enthalpy 0.221982 Eh
Thermal correction to Gibbs Free Energy 0.159328 Eh
Sum of electronic and zero-point Energies -3391.936291 Eh
Sum of electronic and thermal Energies -3391.920599 Eh
Sum of electronic and thermal Enthalpies -3391.919655 Eh
Sum of electronic and thermal Free Energies -3391.982308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0352 2.7725 0.8325 4.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2328 -98.0361 -101.7853 -1.0993 0.6802 -0.6851

JOB |

Energies

Energy Value Units
SCF Done: -3392.14163658 Eh
Zero-point correction 0.205345 Eh
Thermal correction to Energy 0.221038 Eh
Thermal correction to Enthalpy 0.221982 Eh
Thermal correction to Gibbs Free Energy 0.159328 Eh
Sum of electronic and zero-point Energies -3391.936291 Eh
Sum of electronic and thermal Energies -3391.920599 Eh
Sum of electronic and thermal Enthalpies -3391.919655 Eh
Sum of electronic and thermal Free Energies -3391.982308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0353 2.7725 0.8325 4.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2328 -98.0360 -101.7853 -1.0993 0.6802 -0.6850

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