GENERAL INFO

Title: E-F5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60665
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: -1819.08911171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1501 -2.6246 -1.3493 3.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2711 -138.8633 -158.4680 -12.7160 -3.7895 -3.9597

JOB |

Energies

Energy Value Units
SCF Done: -1819.08911171 Eh
Zero-point correction 0.410956 Eh
Thermal correction to Energy 0.438532 Eh
Thermal correction to Enthalpy 0.439476 Eh
Thermal correction to Gibbs Free Energy 0.351286 Eh
Sum of electronic and zero-point Energies -1818.678156 Eh
Sum of electronic and thermal Energies -1818.650580 Eh
Sum of electronic and thermal Enthalpies -1818.649635 Eh
Sum of electronic and thermal Free Energies -1818.737826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1501 -2.6246 -1.3493 3.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2711 -138.8632 -158.4679 -12.7160 -3.7896 -3.9597

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