GENERAL INFO

Title: 9ab-In1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H37AuO2P
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: 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: -1564.26611105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
36.9104 3.1381 -13.8828 39.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
124.1690 -164.4972 -136.0050 33.3939 -119.7926 -23.5110

JOB |

Energies

Energy Value Units
SCF Done: -1564.26611105 Eh
Zero-point correction 0.559246 Eh
Thermal correction to Energy 0.594719 Eh
Thermal correction to Enthalpy 0.595663 Eh
Thermal correction to Gibbs Free Energy 0.488342 Eh
Sum of electronic and zero-point Energies -1563.706865 Eh
Sum of electronic and thermal Energies -1563.671392 Eh
Sum of electronic and thermal Enthalpies -1563.670448 Eh
Sum of electronic and thermal Free Energies -1563.777769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
36.9103 3.1381 -13.8828 39.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
124.1687 -164.4973 -136.0049 33.3938 -119.7925 -23.5110

Report data Creative Commons License
This HTML file Creative Commons License