GENERAL INFO

Title: A7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67408
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H21BrAuP
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: 0 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: -1112.73529895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3918 -8.5884 0.9469 9.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6002 -99.2784 -148.2252 -0.0034 -2.7752 -1.6595

JOB |

Energies

Energy Value Units
SCF Done: -1112.73529895 Eh
Zero-point correction 0.325161 Eh
Thermal correction to Energy 0.348287 Eh
Thermal correction to Enthalpy 0.349231 Eh
Thermal correction to Gibbs Free Energy 0.269484 Eh
Sum of electronic and zero-point Energies -1112.410138 Eh
Sum of electronic and thermal Energies -1112.387012 Eh
Sum of electronic and thermal Enthalpies -1112.386068 Eh
Sum of electronic and thermal Free Energies -1112.465815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3918 -8.5884 0.9469 9.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6001 -99.2784 -148.2252 -0.0034 -2.7752 -1.6595

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