GENERAL INFO

Title: /Water/adducts_water/add_ch3nh2 ch3nh2-c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32557
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: -327.648062334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8333 -2.6280 -5.1454 8.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2513 -62.9144 -63.2467 9.8319 8.3648 -5.2764

JOB |

Energies

Energy Value Units
SCF Done: -327.648062334 Eh
Zero-point correction 0.151294 Eh
Thermal correction to Energy 0.161306 Eh
Thermal correction to Enthalpy 0.162250 Eh
Thermal correction to Gibbs Free Energy 0.110906 Eh
Sum of electronic and zero-point Energies -327.496768 Eh
Sum of electronic and thermal Energies -327.486756 Eh
Sum of electronic and thermal Enthalpies -327.485812 Eh
Sum of electronic and thermal Free Energies -327.537157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8333 -2.6280 -5.1454 8.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2513 -62.9144 -63.2467 9.8319 8.3648 -5.2764

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