GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3ash2_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33472
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5As
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: 0 1

Full point group
Full point group C1 NOp 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: -2276.99313921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0722 0.0000 0.3874 1.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3016 -26.3081 -28.1020 0.0000 1.1023 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2276.99313921 Eh
Zero-point correction 0.051701 Eh
Thermal correction to Energy 0.055727 Eh
Thermal correction to Enthalpy 0.056671 Eh
Thermal correction to Gibbs Free Energy 0.025742 Eh
Sum of electronic and zero-point Energies -2276.941438 Eh
Sum of electronic and thermal Energies -2276.937412 Eh
Sum of electronic and thermal Enthalpies -2276.936468 Eh
Sum of electronic and thermal Free Energies -2276.967398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0722 0.0000 0.3874 1.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3016 -26.3081 -28.1020 0.0000 1.1023 -0.0000

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