GENERAL INFO

Title: A4b-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60515
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H29AuO5P
Calculation type: Geometry optimization Minimum
Method(s): nosymm b3lyp - 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: -1670.87344371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3089 -1.1248 -6.7669 8.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4116 -164.9662 -164.2888 3.5002 -8.7494 0.0768

JOB |

Energies

Energy Value Units
SCF Done: -1670.87344371 Eh
Zero-point correction 0.468948 Eh
Thermal correction to Energy 0.501144 Eh
Thermal correction to Enthalpy 0.502088 Eh
Thermal correction to Gibbs Free Energy 0.401446 Eh
Sum of electronic and zero-point Energies -1670.404496 Eh
Sum of electronic and thermal Energies -1670.372300 Eh
Sum of electronic and thermal Enthalpies -1670.371355 Eh
Sum of electronic and thermal Free Energies -1670.471998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3089 -1.1248 -6.7669 8.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4115 -164.9662 -164.2888 3.5002 -8.7495 0.0768

Report data Creative Commons License
This HTML file Creative Commons License