GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-cl_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33085
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8Cl
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: -732.045202932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7435 -0.0533 0.3366 22.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4995 -55.2853 -64.1909 0.0077 1.8920 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -732.045202932 Eh
Zero-point correction 0.127638 Eh
Thermal correction to Energy 0.135513 Eh
Thermal correction to Enthalpy 0.136457 Eh
Thermal correction to Gibbs Free Energy 0.091778 Eh
Sum of electronic and zero-point Energies -731.917565 Eh
Sum of electronic and thermal Energies -731.909690 Eh
Sum of electronic and thermal Enthalpies -731.908746 Eh
Sum of electronic and thermal Free Energies -731.953424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7435 -0.0533 0.3366 22.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4995 -55.2853 -64.1909 0.0077 1.8920 -0.0039

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