GENERAL INFO

Title: C1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67382
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22ClAuP
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: -1560.14642605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7493 -3.8901 -1.7237 7.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1133 -121.4800 -129.3360 -2.4391 8.7448 0.4838

JOB |

Energies

Energy Value Units
SCF Done: -1560.14642605 Eh
Zero-point correction 0.336185 Eh
Thermal correction to Energy 0.360682 Eh
Thermal correction to Enthalpy 0.361627 Eh
Thermal correction to Gibbs Free Energy 0.277548 Eh
Sum of electronic and zero-point Energies -1559.810241 Eh
Sum of electronic and thermal Energies -1559.785744 Eh
Sum of electronic and thermal Enthalpies -1559.784799 Eh
Sum of electronic and thermal Free Energies -1559.868878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7493 -3.8901 -1.7236 7.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1133 -121.4800 -129.3360 -2.4391 8.7448 0.4838

Report data Creative Commons License
This HTML file Creative Commons License