GENERAL INFO

Title: /Cu/BS1/PCF3_3 OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68899
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H10BrCuF9P
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 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: -4586.28462846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6562 2.6527 0.1229 2.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6157 -164.3495 -173.9976 -2.1408 1.7823 7.7805

JOB |

Energies

Energy Value Units
SCF Done: -4586.28462846 Eh
Zero-point correction 0.225422 Eh
Thermal correction to Energy 0.253305 Eh
Thermal correction to Enthalpy 0.254249 Eh
Thermal correction to Gibbs Free Energy 0.161477 Eh
Sum of electronic and zero-point Energies -4586.059206 Eh
Sum of electronic and thermal Energies -4586.031323 Eh
Sum of electronic and thermal Enthalpies -4586.030379 Eh
Sum of electronic and thermal Free Energies -4586.123151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6562 2.6527 0.1229 2.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6157 -164.3494 -173.9974 -2.1407 1.7823 7.7805

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