GENERAL INFO

Title: A-Int5c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59872
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: -5296.37964364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5313 29.9652 23.0927 38.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.0159 -340.4107 -378.6878 -89.1266 -42.5397 93.0908

JOB |

Energies

Energy Value Units
SCF Done: -5296.37964364 Eh
Zero-point correction 1.095102 Eh
Thermal correction to Energy 1.178948 Eh
Thermal correction to Enthalpy 1.179879 Eh
Thermal correction to Gibbs Free Energy 0.971503 Eh
Sum of electronic and zero-point Energies -5295.284541 Eh
Sum of electronic and thermal Energies -5295.200696 Eh
Sum of electronic and thermal Enthalpies -5295.199764 Eh
Sum of electronic and thermal Free Energies -5295.408141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5314 29.9652 23.0928 38.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.0152 -340.4113 -378.6869 -89.1272 -42.5399 93.0910

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