GENERAL INFO

Title: Z-F3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60502
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26AuNO3PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -1819.06665539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3738 -8.5283 -0.9013 9.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5494 -102.3519 -148.0006 13.0880 17.9831 -19.4367

JOB |

Energies

Energy Value Units
SCF Done: -1819.06665539 Eh
Zero-point correction 0.409659 Eh
Thermal correction to Energy 0.438199 Eh
Thermal correction to Enthalpy 0.439143 Eh
Thermal correction to Gibbs Free Energy 0.345847 Eh
Sum of electronic and zero-point Energies -1818.656997 Eh
Sum of electronic and thermal Energies -1818.628456 Eh
Sum of electronic and thermal Enthalpies -1818.627512 Eh
Sum of electronic and thermal Free Energies -1818.720808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3738 -8.5283 -0.9013 9.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5494 -102.3519 -148.0005 13.0880 17.9831 -19.4367

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