GENERAL INFO

Title: /Water/TS_water ch3ash2-ash2-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32411
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7As2
Calculation type: Geometry optimization TS
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: -4514.12132541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3536 -0.4614 -0.0739 1.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6805 -53.5327 -53.6420 11.1985 -8.2944 2.2194

JOB |

Energies

Energy Value Units
SCF Done: -4514.12132541 Eh
Zero-point correction 0.062376 Eh
Thermal correction to Energy 0.070510 Eh
Thermal correction to Enthalpy 0.071454 Eh
Thermal correction to Gibbs Free Energy 0.028110 Eh
Sum of electronic and zero-point Energies -4514.058949 Eh
Sum of electronic and thermal Energies -4514.050816 Eh
Sum of electronic and thermal Enthalpies -4514.049871 Eh
Sum of electronic and thermal Free Energies -4514.093215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3536 -0.4614 -0.0739 1.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6805 -53.5327 -53.6420 11.1985 -8.2944 2.2194

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