GENERAL INFO

Title: /DCM/EG_LG_DCM c6h5_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32821
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -231.750896691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 7.9178 0.0000 7.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4194 -57.6732 -44.3924 -0.0004 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.750896691 Eh
Zero-point correction 0.086068 Eh
Thermal correction to Energy 0.090467 Eh
Thermal correction to Enthalpy 0.091411 Eh
Thermal correction to Gibbs Free Energy 0.058627 Eh
Sum of electronic and zero-point Energies -231.664828 Eh
Sum of electronic and thermal Energies -231.660430 Eh
Sum of electronic and thermal Enthalpies -231.659485 Eh
Sum of electronic and thermal Free Energies -231.692270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 7.9178 0.0000 7.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4194 -57.6732 -44.3924 -0.0004 0.0001 -0.0000

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