GENERAL INFO

Title: ch3nh3_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35158
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6N
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: -96.3590145011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7000 -0.0150 -1.0193 1.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.1280 -10.3878 -10.1725 0.0028 0.1485 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -96.3590145011 Eh
Zero-point correction 0.079902 Eh
Thermal correction to Energy 0.083322 Eh
Thermal correction to Enthalpy 0.084266 Eh
Thermal correction to Gibbs Free Energy 0.056763 Eh
Sum of electronic and zero-point Energies -96.279112 Eh
Sum of electronic and thermal Energies -96.275692 Eh
Sum of electronic and thermal Enthalpies -96.274748 Eh
Sum of electronic and thermal Free Energies -96.302252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7000 -0.0150 -1.0193 1.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.1280 -10.3878 -10.1725 0.0028 0.1485 0.0032

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