GENERAL INFO

Title: /Water/TS_water ch3ash2-br-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32407
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5AsBr
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2290.27024259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8709 -0.0004 -0.0270 2.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9402 -47.2055 -48.8497 -0.0007 0.4672 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2290.27024259 Eh
Zero-point correction 0.048892 Eh
Thermal correction to Energy 0.055828 Eh
Thermal correction to Enthalpy 0.056773 Eh
Thermal correction to Gibbs Free Energy 0.014950 Eh
Sum of electronic and zero-point Energies -2290.221351 Eh
Sum of electronic and thermal Energies -2290.214414 Eh
Sum of electronic and thermal Enthalpies -2290.213470 Eh
Sum of electronic and thermal Free Energies -2290.255293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8709 -0.0004 -0.0270 2.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9402 -47.2055 -48.8497 -0.0007 0.4672 -0.0006

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