GENERAL INFO

Title: A2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67419
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22BrAuP
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: -1113.15202998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5011 0.4841 2.2039 3.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4764 -78.8759 -133.5581 40.1465 1.0492 8.7243

JOB |

Energies

Energy Value Units
SCF Done: -1113.15202998 Eh
Zero-point correction 0.336539 Eh
Thermal correction to Energy 0.359885 Eh
Thermal correction to Enthalpy 0.360830 Eh
Thermal correction to Gibbs Free Energy 0.281031 Eh
Sum of electronic and zero-point Energies -1112.815491 Eh
Sum of electronic and thermal Energies -1112.792145 Eh
Sum of electronic and thermal Enthalpies -1112.791200 Eh
Sum of electronic and thermal Free Energies -1112.870999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5011 0.4841 2.2039 3.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4763 -78.8759 -133.5581 40.1466 1.0492 8.7243

Report data Creative Commons License
This HTML file Creative Commons License