GENERAL INFO

Title: D
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C47H50ClAuFeNP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -2937.66445448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1911 -6.7268 -6.2722 9.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.9867 -472.1114 -576.1330 -18.9080 8.7404 -214.0424

JOB |

Energies

Energy Value Units
SCF Done: -2937.66445448 Eh
Zero-point correction 0.826652 Eh
Thermal correction to Energy 0.877903 Eh
Thermal correction to Enthalpy 0.878847 Eh
Thermal correction to Gibbs Free Energy 0.742836 Eh
Sum of electronic and zero-point Energies -2936.837802 Eh
Sum of electronic and thermal Energies -2936.786552 Eh
Sum of electronic and thermal Enthalpies -2936.785607 Eh
Sum of electronic and thermal Free Energies -2936.921619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1911 -6.7269 -6.2722 9.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.9868 -472.1115 -576.1331 -18.9081 8.7401 -214.0427

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