GENERAL INFO

Title: A2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67420
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22BrAuP
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1113.15710734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4938 0.9166 1.0287 2.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8515 -51.1740 -142.1565 -6.5693 0.5851 1.3015

JOB |

Energies

Energy Value Units
SCF Done: -1113.15710734 Eh
Zero-point correction 0.338777 Eh
Thermal correction to Energy 0.361462 Eh
Thermal correction to Enthalpy 0.362407 Eh
Thermal correction to Gibbs Free Energy 0.284793 Eh
Sum of electronic and zero-point Energies -1112.818330 Eh
Sum of electronic and thermal Energies -1112.795645 Eh
Sum of electronic and thermal Enthalpies -1112.794701 Eh
Sum of electronic and thermal Free Energies -1112.872314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4938 0.9166 1.0287 2.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8513 -51.1740 -142.1565 -6.5692 0.5851 1.3015

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