GENERAL INFO

Title: A-Int6c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59870
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: -5296.38915143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3856 40.0205 29.8039 50.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-483.9706 -160.5895 -274.2366 -103.3037 -56.5998 251.1018

JOB |

Energies

Energy Value Units
SCF Done: -5296.38915143 Eh
Zero-point correction 1.096449 Eh
Thermal correction to Energy 1.179566 Eh
Thermal correction to Enthalpy 1.180497 Eh
Thermal correction to Gibbs Free Energy 0.974144 Eh
Sum of electronic and zero-point Energies -5295.292702 Eh
Sum of electronic and thermal Energies -5295.209586 Eh
Sum of electronic and thermal Enthalpies -5295.208654 Eh
Sum of electronic and thermal Free Energies -5295.415007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3856 40.0205 29.8039 50.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-483.9706 -160.5894 -274.2362 -103.3036 -56.5998 251.1020

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