GENERAL INFO

Title: A4d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67414
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H38BrAuO4P
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: -1576.14377743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6808 13.8661 8.6744 18.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0660 19.7497 -174.1569 52.3629 10.4424 43.1734

JOB |

Energies

Energy Value Units
SCF Done: -1576.14377743 Eh
Zero-point correction 0.558452 Eh
Thermal correction to Energy 0.595573 Eh
Thermal correction to Enthalpy 0.596517 Eh
Thermal correction to Gibbs Free Energy 0.486440 Eh
Sum of electronic and zero-point Energies -1575.585325 Eh
Sum of electronic and thermal Energies -1575.548205 Eh
Sum of electronic and thermal Enthalpies -1575.547260 Eh
Sum of electronic and thermal Free Energies -1575.657338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6808 13.8661 8.6744 18.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0661 19.7496 -174.1569 52.3629 10.4424 43.1735

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