GENERAL INFO

Title: L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C44H46ClAuNP
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: -2696.82887270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1078 9.6176 2.5797 11.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6310 -96.8445 -76.0831 -111.6233 -235.6061 427.0294

JOB |

Energies

Energy Value Units
SCF Done: -2696.82887270 Eh
Zero-point correction 0.766594 Eh
Thermal correction to Energy 0.812779 Eh
Thermal correction to Enthalpy 0.813723 Eh
Thermal correction to Gibbs Free Energy 0.686567 Eh
Sum of electronic and zero-point Energies -2696.062279 Eh
Sum of electronic and thermal Energies -2696.016094 Eh
Sum of electronic and thermal Enthalpies -2696.015150 Eh
Sum of electronic and thermal Free Energies -2696.142306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1078 9.6176 2.5797 11.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6311 -96.8448 -76.0838 -111.6232 -235.6058 427.0290

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