GENERAL INFO

Title: 1a_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478049
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -676.175225254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0496 -0.2838 0.9473 3.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0350 -82.9009 -67.0999 3.4099 3.6049 1.2126

JOB |

Energies

Energy Value Units
SCF Done: -676.175225254 Eh
Zero-point correction 0.196803 Eh
Thermal correction to Energy 0.210048 Eh
Thermal correction to Enthalpy 0.210993 Eh
Thermal correction to Gibbs Free Energy 0.154558 Eh
Sum of electronic and zero-point Energies -675.978422 Eh
Sum of electronic and thermal Energies -675.965177 Eh
Sum of electronic and thermal Enthalpies -675.964233 Eh
Sum of electronic and thermal Free Energies -676.020667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0496 -0.2838 0.9473 3.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0350 -82.9009 -67.0999 3.4099 3.6049 1.2126

Report data Creative Commons License
This HTML file Creative Commons License