GENERAL INFO

Title: B-Int5d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59842
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: -5296.36824168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4615 31.3791 37.6192 49.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-484.0602 -357.1450 -130.9181 30.3392 78.5436 237.0324

JOB |

Energies

Energy Value Units
SCF Done: -5296.36824168 Eh
Zero-point correction 1.093655 Eh
Thermal correction to Energy 1.177909 Eh
Thermal correction to Enthalpy 1.178840 Eh
Thermal correction to Gibbs Free Energy 0.966112 Eh
Sum of electronic and zero-point Energies -5295.274586 Eh
Sum of electronic and thermal Energies -5295.190333 Eh
Sum of electronic and thermal Enthalpies -5295.189401 Eh
Sum of electronic and thermal Free Energies -5295.402129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4617 31.3790 37.6192 49.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-484.0594 -357.1459 -130.9183 30.3408 78.5449 237.0317

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