GENERAL INFO

Title: /Water/TS_water ch3br-och3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32427
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6BrO
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: -168.359926137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2536 -2.9052 0.0000 5.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5588 -43.2028 -40.2356 10.4262 -0.0008 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -168.359926137 Eh
Zero-point correction 0.076161 Eh
Thermal correction to Energy 0.082878 Eh
Thermal correction to Enthalpy 0.083823 Eh
Thermal correction to Gibbs Free Energy 0.044021 Eh
Sum of electronic and zero-point Energies -168.283765 Eh
Sum of electronic and thermal Energies -168.277048 Eh
Sum of electronic and thermal Enthalpies -168.276104 Eh
Sum of electronic and thermal Free Energies -168.315905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2536 -2.9052 0.0000 5.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5588 -43.2028 -40.2356 10.4262 -0.0008 0.0002

Report data Creative Commons License
This HTML file Creative Commons License