GENERAL INFO

Title: /Water/TS_water ch3seh-cl-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32303
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4ClSe
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2902.43506741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0938 0.7169 0.0001 2.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7553 -41.4551 -46.5595 -1.7053 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2902.43506741 Eh
Zero-point correction 0.042981 Eh
Thermal correction to Energy 0.048960 Eh
Thermal correction to Enthalpy 0.049904 Eh
Thermal correction to Gibbs Free Energy 0.012127 Eh
Sum of electronic and zero-point Energies -2902.392086 Eh
Sum of electronic and thermal Energies -2902.386107 Eh
Sum of electronic and thermal Enthalpies -2902.385163 Eh
Sum of electronic and thermal Free Energies -2902.422940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0938 0.7169 0.0001 2.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7553 -41.4551 -46.5595 -1.7053 0.0000 0.0000

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