GENERAL INFO

Title: Z-C1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60600
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: -1556.31848723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8629 -6.0623 0.9963 7.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9995 -90.9097 -170.3806 7.0962 8.6838 2.1690

JOB |

Energies

Energy Value Units
SCF Done: -1556.31848723 Eh
Zero-point correction 0.432466 Eh
Thermal correction to Energy 0.463892 Eh
Thermal correction to Enthalpy 0.464836 Eh
Thermal correction to Gibbs Free Energy 0.366950 Eh
Sum of electronic and zero-point Energies -1555.886022 Eh
Sum of electronic and thermal Energies -1555.854595 Eh
Sum of electronic and thermal Enthalpies -1555.853651 Eh
Sum of electronic and thermal Free Energies -1555.951537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8629 -6.0623 0.9963 7.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9995 -90.9097 -170.3806 7.0962 8.6838 2.1690

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