GENERAL INFO

Title: 1a_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478048
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -676.175801002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1685 -0.2332 1.0154 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7307 -83.2422 -66.1899 3.6436 3.8557 1.2940

JOB |

Energies

Energy Value Units
SCF Done: -676.175801002 Eh
Zero-point correction 0.196757 Eh
Thermal correction to Energy 0.210041 Eh
Thermal correction to Enthalpy 0.210985 Eh
Thermal correction to Gibbs Free Energy 0.154652 Eh
Sum of electronic and zero-point Energies -675.979044 Eh
Sum of electronic and thermal Energies -675.965760 Eh
Sum of electronic and thermal Enthalpies -675.964816 Eh
Sum of electronic and thermal Free Energies -676.021149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1685 -0.2332 1.0154 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7307 -83.2422 -66.1899 3.6436 3.8557 1.2940

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