GENERAL INFO

Title: ch3br-h-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67115
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4Br
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: -53.7486570504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0560 0.0090 -0.0075 10.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3010 -28.2329 -28.2351 -0.0372 0.0320 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -53.7486570504 Eh
Zero-point correction 0.037274 Eh
Thermal correction to Energy 0.041828 Eh
Thermal correction to Enthalpy 0.042772 Eh
Thermal correction to Gibbs Free Energy 0.010442 Eh
Sum of electronic and zero-point Energies -53.711383 Eh
Sum of electronic and thermal Energies -53.706830 Eh
Sum of electronic and thermal Enthalpies -53.705885 Eh
Sum of electronic and thermal Free Energies -53.738215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0560 0.0090 -0.0075 10.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3010 -28.2329 -28.2351 -0.0372 0.0320 0.0009

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