GENERAL INFO

Title: Q7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64745
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
Calculation type: Geometry optimization Minimum
Method(s): bp86 - 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: -1139.98422519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9401 -9.8879 3.2355 10.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2747 -80.0895 -65.6316 6.7131 -11.3893 -37.2346

JOB |

Energies

Energy Value Units
SCF Done: -1139.98422519 Eh
Zero-point correction 0.364448 Eh
Thermal correction to Energy 0.388171 Eh
Thermal correction to Enthalpy 0.389115 Eh
Thermal correction to Gibbs Free Energy 0.308377 Eh
Sum of electronic and zero-point Energies -1139.619777 Eh
Sum of electronic and thermal Energies -1139.596055 Eh
Sum of electronic and thermal Enthalpies -1139.595110 Eh
Sum of electronic and thermal Free Energies -1139.675848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9401 -9.8878 3.2355 10.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2747 -80.0894 -65.6317 6.7131 -11.3893 -37.2345

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