GENERAL INFO

Title: A2b-D
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67421
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: -1113.15710733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4940 0.9167 1.0296 2.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8514 -51.1767 -142.1563 -6.5694 0.5842 1.3029

JOB |

Energies

Energy Value Units
SCF Done: -1113.15710733 Eh
Zero-point correction 0.335282 Eh
Thermal correction to Energy 0.358073 Eh
Thermal correction to Enthalpy 0.359018 Eh
Thermal correction to Gibbs Free Energy 0.281253 Eh
Sum of electronic and zero-point Energies -1112.821825 Eh
Sum of electronic and thermal Energies -1112.799034 Eh
Sum of electronic and thermal Enthalpies -1112.798090 Eh
Sum of electronic and thermal Free Energies -1112.875854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4940 0.9167 1.0296 2.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8515 -51.1767 -142.1563 -6.5694 0.5842 1.3029

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