GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-cn_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33083
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H8N
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: -364.628792901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.9513 -0.0115 0.6484 24.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8579 -52.7137 -61.8194 0.0986 -4.6969 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -364.628792901 Eh
Zero-point correction 0.132871 Eh
Thermal correction to Energy 0.142317 Eh
Thermal correction to Enthalpy 0.143262 Eh
Thermal correction to Gibbs Free Energy 0.094944 Eh
Sum of electronic and zero-point Energies -364.495922 Eh
Sum of electronic and thermal Energies -364.486476 Eh
Sum of electronic and thermal Enthalpies -364.485531 Eh
Sum of electronic and thermal Free Energies -364.533849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.9513 -0.0115 0.6484 24.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8579 -52.7137 -61.8194 0.0986 -4.6969 0.0128

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