GENERAL INFO

Title: E-F3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60627
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: -1819.08295467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3934 -0.3005 1.7703 1.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8955 -131.6295 -161.0868 -9.7530 9.8921 4.0854

JOB |

Energies

Energy Value Units
SCF Done: -1819.08295467 Eh
Zero-point correction 0.409857 Eh
Thermal correction to Energy 0.437953 Eh
Thermal correction to Enthalpy 0.438897 Eh
Thermal correction to Gibbs Free Energy 0.348625 Eh
Sum of electronic and zero-point Energies -1818.673098 Eh
Sum of electronic and thermal Energies -1818.645001 Eh
Sum of electronic and thermal Enthalpies -1818.644057 Eh
Sum of electronic and thermal Free Energies -1818.734329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3934 -0.3005 1.7703 1.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8956 -131.6294 -161.0868 -9.7531 9.8921 4.0853

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