GENERAL INFO

Title: /DCM/TS_DCM ch3br-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33192
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4BrO
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 CS NOp 2

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: -129.030690970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0159 -8.0953 -0.0000 8.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7560 -79.5767 -33.9923 7.7093 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -129.030690970 Eh
Zero-point correction 0.046478 Eh
Thermal correction to Energy 0.052313 Eh
Thermal correction to Enthalpy 0.053257 Eh
Thermal correction to Gibbs Free Energy 0.016503 Eh
Sum of electronic and zero-point Energies -128.984213 Eh
Sum of electronic and thermal Energies -128.978378 Eh
Sum of electronic and thermal Enthalpies -128.977434 Eh
Sum of electronic and thermal Free Energies -129.014188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0159 -8.0953 0.0000 8.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7560 -79.5767 -33.9923 7.7093 0.0000 0.0000

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