GENERAL INFO

Title: B5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67398
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C23H30AuOP
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1446.96614954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0847 5.2843 1.1767 8.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2350 -175.4966 -177.6840 -2.9148 3.8478 0.9460

JOB |

Energies

Energy Value Units
SCF Done: -1446.96614954 Eh
Zero-point correction 0.473634 Eh
Thermal correction to Energy 0.502283 Eh
Thermal correction to Enthalpy 0.503227 Eh
Thermal correction to Gibbs Free Energy 0.412370 Eh
Sum of electronic and zero-point Energies -1446.492516 Eh
Sum of electronic and thermal Energies -1446.463866 Eh
Sum of electronic and thermal Enthalpies -1446.462922 Eh
Sum of electronic and thermal Free Energies -1446.553780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0847 5.2843 1.1767 8.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2351 -175.4966 -177.6840 -2.9148 3.8478 0.9459

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