GENERAL INFO

Title: G'
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C36H54ClAuNP
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: -2396.79967528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5481 -5.7005 1.5344 9.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.7948 -335.1540 -215.1293 -39.9582 -68.1776 -38.1367

JOB |

Energies

Energy Value Units
SCF Done: -2396.79967528 Eh
Zero-point correction 0.813403 Eh
Thermal correction to Energy 0.856193 Eh
Thermal correction to Enthalpy 0.857137 Eh
Thermal correction to Gibbs Free Energy 0.737557 Eh
Sum of electronic and zero-point Energies -2395.986272 Eh
Sum of electronic and thermal Energies -2395.943482 Eh
Sum of electronic and thermal Enthalpies -2395.942538 Eh
Sum of electronic and thermal Free Energies -2396.062118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5481 -5.7005 1.5344 9.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.7947 -335.1541 -215.1290 -39.9582 -68.1776 -38.1367

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