GENERAL INFO

Title: /Water/TS_water ch3nhcho-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33465
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5BrNO
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

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: -222.557305375

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0382 0.8396 -7.3448 7.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3228 -47.4827 -59.8631 8.4450 13.3726 -7.7649

JOB |

Energies

Energy Value Units
SCF Done: -222.557305375
Zero-point correction 0.070398 Eh
Thermal correction to Energy 0.077657 Eh
Thermal correction to Enthalpy 0.078601 Eh
Thermal correction to Gibbs Free Energy 0.036049 Eh
Sum of electronic and zero-point Energies -222.486908 Eh
Sum of electronic and thermal Energies -222.479648 Eh
Sum of electronic and thermal Enthalpies -222.478704 Eh
Sum of electronic and thermal Free Energies -222.521256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0382 0.8396 -7.3448 7.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3228 -47.4827 -59.8631 8.4450 13.3726 -7.7649

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