GENERAL INFO

Title: A3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67418
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: -1113.14297028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2095 7.7984 0.2291 7.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1553 -53.6607 -140.5604 42.0812 -4.8551 -3.6359

JOB |

Energies

Energy Value Units
SCF Done: -1113.14297028 Eh
Zero-point correction 0.336417 Eh
Thermal correction to Energy 0.359747 Eh
Thermal correction to Enthalpy 0.360691 Eh
Thermal correction to Gibbs Free Energy 0.280931 Eh
Sum of electronic and zero-point Energies -1112.806553 Eh
Sum of electronic and thermal Energies -1112.783224 Eh
Sum of electronic and thermal Enthalpies -1112.782279 Eh
Sum of electronic and thermal Free Energies -1112.862039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2095 7.7984 0.2291 7.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1552 -53.6607 -140.5604 42.0813 -4.8551 -3.6359

Report data Creative Commons License
This HTML file Creative Commons License