GENERAL INFO

Title: Q4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64746
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -1139.99244762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2914 2.0691 -0.1683 2.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5563 -115.0638 -76.7989 1.4413 -7.8517 4.8524

JOB |

Energies

Energy Value Units
SCF Done: -1139.99244762 Eh
Zero-point correction 0.365937 Eh
Thermal correction to Energy 0.388833 Eh
Thermal correction to Enthalpy 0.389777 Eh
Thermal correction to Gibbs Free Energy 0.311665 Eh
Sum of electronic and zero-point Energies -1139.626510 Eh
Sum of electronic and thermal Energies -1139.603614 Eh
Sum of electronic and thermal Enthalpies -1139.602670 Eh
Sum of electronic and thermal Free Energies -1139.680782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2915 2.0691 -0.1683 2.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5562 -115.0638 -76.7989 1.4414 -7.8517 4.8524

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