GENERAL INFO

Title: E-C3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60557
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H27AuO4P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1556.38855558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4181 2.0246 0.8136 6.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7840 -132.1044 -152.2119 11.1256 3.7995 -6.9928

JOB |

Energies

Energy Value Units
SCF Done: -1556.38855558 Eh
Zero-point correction 0.436070 Eh
Thermal correction to Energy 0.466190 Eh
Thermal correction to Enthalpy 0.467134 Eh
Thermal correction to Gibbs Free Energy 0.371488 Eh
Sum of electronic and zero-point Energies -1555.952486 Eh
Sum of electronic and thermal Energies -1555.922366 Eh
Sum of electronic and thermal Enthalpies -1555.921421 Eh
Sum of electronic and thermal Free Energies -1556.017067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4180 2.0245 0.8136 6.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7840 -132.1042 -152.2119 11.1255 3.7994 -6.9927

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