GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cl ch3cl-c6h5_6311+Gd-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32832
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

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: -731.908073624

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6895 -4.7327 5.0797 10.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9087 -65.5070 -74.2077 -6.2704 -3.1141 2.7401

JOB |

Energies

Energy Value Units
SCF Done: -731.908073624
Zero-point correction 0.124764 Eh
Thermal correction to Energy 0.134152 Eh
Thermal correction to Enthalpy 0.135096 Eh
Thermal correction to Gibbs Free Energy 0.085691 Eh
Sum of electronic and zero-point Energies -731.783309 Eh
Sum of electronic and thermal Energies -731.773921 Eh
Sum of electronic and thermal Enthalpies -731.772977 Eh
Sum of electronic and thermal Free Energies -731.822383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6895 -4.7327 5.0797 10.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9087 -65.5070 -74.2077 -6.2704 -3.1141 2.7401

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