GENERAL INFO

Title: B''
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C41H37ClF15AuNP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 294.150 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -4074.75910826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0560 -7.0168 0.8827 7.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.7410 -499.7003 -344.9847 34.6676 7.1550 -53.7587

JOB |

Energies

Energy Value Units
SCF Done: -4074.75910826 Eh
Zero-point correction 0.696743 Eh
Thermal correction to Energy 0.754794 Eh
Thermal correction to Enthalpy 0.755725 Eh
Thermal correction to Gibbs Free Energy 0.597194 Eh
Sum of electronic and zero-point Energies -4074.062365 Eh
Sum of electronic and thermal Energies -4074.004315 Eh
Sum of electronic and thermal Enthalpies -4074.003383 Eh
Sum of electronic and thermal Free Energies -4074.161914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0560 -7.0168 0.8828 7.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.7405 -499.7008 -344.9846 34.6679 7.1550 -53.7586

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