GENERAL INFO

Title: 2a_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478096
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -600.441726157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7610 0.5182 -0.6549 4.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0051 -61.7102 -69.8641 10.6982 -1.3877 -1.5385

JOB |

Energies

Energy Value Units
SCF Done: -600.441726157 Eh
Zero-point correction 0.116784 Eh
Thermal correction to Energy 0.126755 Eh
Thermal correction to Enthalpy 0.127699 Eh
Thermal correction to Gibbs Free Energy 0.079933 Eh
Sum of electronic and zero-point Energies -600.324942 Eh
Sum of electronic and thermal Energies -600.314971 Eh
Sum of electronic and thermal Enthalpies -600.314027 Eh
Sum of electronic and thermal Free Energies -600.361793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7610 0.5182 -0.6549 4.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0051 -61.7102 -69.8641 10.6982 -1.3877 -1.5385

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