GENERAL INFO

Title: Z-F1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60686
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: -1819.00895692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6511 -9.0351 3.4134 9.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2954 -122.2498 -162.1633 31.3813 8.4225 10.8707

JOB |

Energies

Energy Value Units
SCF Done: -1819.00895692 Eh
Zero-point correction 0.406756 Eh
Thermal correction to Energy 0.435999 Eh
Thermal correction to Enthalpy 0.436943 Eh
Thermal correction to Gibbs Free Energy 0.344426 Eh
Sum of electronic and zero-point Energies -1818.602201 Eh
Sum of electronic and thermal Energies -1818.572958 Eh
Sum of electronic and thermal Enthalpies -1818.572014 Eh
Sum of electronic and thermal Free Energies -1818.664531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6511 -9.0351 3.4134 9.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2954 -122.2498 -162.1633 31.3814 8.4225 10.8707

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