GENERAL INFO

Title: 2a_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478050
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C9H5F2N
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: -600.444606683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5393 0.6962 -0.7755 5.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6975 -61.1407 -69.9882 12.9507 -1.7379 -1.7545

JOB |

Energies

Energy Value Units
SCF Done: -600.444606683 Eh
Zero-point correction 0.116618 Eh
Thermal correction to Energy 0.126605 Eh
Thermal correction to Enthalpy 0.127549 Eh
Thermal correction to Gibbs Free Energy 0.079626 Eh
Sum of electronic and zero-point Energies -600.327989 Eh
Sum of electronic and thermal Energies -600.318002 Eh
Sum of electronic and thermal Enthalpies -600.317058 Eh
Sum of electronic and thermal Free Energies -600.364981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5393 0.6962 -0.7755 5.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6975 -61.1407 -69.9882 12.9507 -1.7379 -1.7545

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