GENERAL INFO

Title: P
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C56H38ClF12AuNP
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: -4347.45168055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0863 -0.1983 -6.1490 7.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-464.3788 -435.0327 -609.2905 -12.1773 -121.5757 -51.0127

JOB |

Energies

Energy Value Units
SCF Done: -4347.45168055 Eh
Zero-point correction 0.787271 Eh
Thermal correction to Energy 0.851252 Eh
Thermal correction to Enthalpy 0.852196 Eh
Thermal correction to Gibbs Free Energy 0.679916 Eh
Sum of electronic and zero-point Energies -4346.664410 Eh
Sum of electronic and thermal Energies -4346.600429 Eh
Sum of electronic and thermal Enthalpies -4346.599485 Eh
Sum of electronic and thermal Free Energies -4346.771765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0863 -0.1983 -6.1491 7.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-464.3791 -435.0330 -609.2943 -12.1773 -121.5767 -51.0130

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