GENERAL INFO

Title: 1a_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478094
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C11H11FO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -676.172837038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7565 -0.3937 0.8900 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6750 -81.9250 -69.1000 2.9302 2.7889 0.8140

JOB |

Energies

Energy Value Units
SCF Done: -676.172837038 Eh
Zero-point correction 0.197273 Eh
Thermal correction to Energy 0.210383 Eh
Thermal correction to Enthalpy 0.211327 Eh
Thermal correction to Gibbs Free Energy 0.155841 Eh
Sum of electronic and zero-point Energies -675.975564 Eh
Sum of electronic and thermal Energies -675.962454 Eh
Sum of electronic and thermal Enthalpies -675.961510 Eh
Sum of electronic and thermal Free Energies -676.016996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7565 -0.3937 0.8900 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6750 -81.9250 -69.1000 2.9302 2.7889 0.8140

Report data Creative Commons License
This HTML file Creative Commons License