GENERAL INFO

Title: A-Int9a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C67H69AuN2O3PS
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 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: -3805.35520969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9618 -4.4438 -3.4077 7.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.6150 -423.7250 -400.0762 34.6176 6.0640 -0.9766

JOB |

Energies

Energy Value Units
SCF Done: -3805.35520969 Eh
Zero-point correction 1.183517 Eh
Thermal correction to Energy 1.249020 Eh
Thermal correction to Enthalpy 1.249964 Eh
Thermal correction to Gibbs Free Energy 1.083217 Eh
Sum of electronic and zero-point Energies -3804.171693 Eh
Sum of electronic and thermal Energies -3804.106190 Eh
Sum of electronic and thermal Enthalpies -3804.105246 Eh
Sum of electronic and thermal Free Energies -3804.271993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9618 -4.4438 -3.4077 7.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.6148 -423.7251 -400.0763 34.6176 6.0640 -0.9766

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