GENERAL INFO

Title: /Water/adducts_water/add_ch3c6h5 ch3c6h5-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32602
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -364.626173899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9681 -0.6836 1.0395 14.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7281 -55.2363 -63.6704 1.8114 -2.0692 -2.2441

JOB |

Energies

Energy Value Units
SCF Done: -364.626173899 Eh
Zero-point correction 0.132866 Eh
Thermal correction to Energy 0.143210 Eh
Thermal correction to Enthalpy 0.144154 Eh
Thermal correction to Gibbs Free Energy 0.092914 Eh
Sum of electronic and zero-point Energies -364.493308 Eh
Sum of electronic and thermal Energies -364.482964 Eh
Sum of electronic and thermal Enthalpies -364.482020 Eh
Sum of electronic and thermal Free Energies -364.533260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9681 -0.6836 1.0395 14.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7281 -55.2363 -63.6703 1.8114 -2.0692 -2.2441

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