GENERAL INFO

Title: A15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67430
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: -1113.19125741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9476 -1.3163 5.9068 6.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3105 -96.1018 -129.5892 10.9941 1.4305 -3.2762

JOB |

Energies

Energy Value Units
SCF Done: -1113.19125741 Eh
Zero-point correction 0.338803 Eh
Thermal correction to Energy 0.361570 Eh
Thermal correction to Enthalpy 0.362514 Eh
Thermal correction to Gibbs Free Energy 0.284535 Eh
Sum of electronic and zero-point Energies -1112.852455 Eh
Sum of electronic and thermal Energies -1112.829688 Eh
Sum of electronic and thermal Enthalpies -1112.828744 Eh
Sum of electronic and thermal Free Energies -1112.906722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9477 -1.3163 5.9068 6.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3105 -96.1018 -129.5893 10.9941 1.4305 -3.2762

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