GENERAL INFO

Title: E-C2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60568
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: -1556.32639500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3222 4.4080 0.3004 4.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5430 -99.0801 -154.1441 18.7140 -8.4830 1.1761

JOB |

Energies

Energy Value Units
SCF Done: -1556.32639500 Eh
Zero-point correction 0.435284 Eh
Thermal correction to Energy 0.465426 Eh
Thermal correction to Enthalpy 0.466370 Eh
Thermal correction to Gibbs Free Energy 0.369898 Eh
Sum of electronic and zero-point Energies -1555.891111 Eh
Sum of electronic and thermal Energies -1555.860969 Eh
Sum of electronic and thermal Enthalpies -1555.860025 Eh
Sum of electronic and thermal Free Energies -1555.956497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3222 4.4080 0.3004 4.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5430 -99.0799 -154.1441 18.7140 -8.4830 1.1761

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