GENERAL INFO

Title: /Water/adducts_water/add_ch3c6h5 ch3c6h5-nh2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32599
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H10N
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: -327.680625059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1832 -2.0038 -1.8093 16.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9520 -50.9419 -58.7009 7.0895 5.7384 -4.6720

JOB |

Energies

Energy Value Units
SCF Done: -327.680625059 Eh
Zero-point correction 0.147760 Eh
Thermal correction to Energy 0.158494 Eh
Thermal correction to Enthalpy 0.159438 Eh
Thermal correction to Gibbs Free Energy 0.108487 Eh
Sum of electronic and zero-point Energies -327.532865 Eh
Sum of electronic and thermal Energies -327.522131 Eh
Sum of electronic and thermal Enthalpies -327.521187 Eh
Sum of electronic and thermal Free Energies -327.572138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1832 -2.0038 -1.8093 16.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9520 -50.9419 -58.7009 7.0895 5.7384 -4.6720

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