GENERAL INFO

Title: B-Int6b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C67H58F15AuN2O3PS
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: 1 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: -5296.38442261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3872 41.0302 38.4217 57.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.1127 -169.4543 -108.1304 113.6454 124.2916 332.7437

JOB |

Energies

Energy Value Units
SCF Done: -5296.38442261 Eh
Zero-point correction 1.096215 Eh
Thermal correction to Energy 1.179368 Eh
Thermal correction to Enthalpy 1.180300 Eh
Thermal correction to Gibbs Free Energy 0.973846 Eh
Sum of electronic and zero-point Energies -5295.288208 Eh
Sum of electronic and thermal Energies -5295.205055 Eh
Sum of electronic and thermal Enthalpies -5295.204123 Eh
Sum of electronic and thermal Free Energies -5295.410576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3872 41.0302 38.4217 57.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.1129 -169.4542 -108.1313 113.6464 124.2919 332.7434

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