GENERAL INFO

Title: 29-TpBr_3Ag_CHCO2Et_CH4_Ethoxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95546
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C14H11BBr9N6O2Ag
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -1308.30437203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3681 2.1772 -1.5207 8.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3900 -292.8487 -290.8593 12.3605 -12.0543 -10.0922

JOB |

Energies

Energy Value Units
SCF Done: -1308.30437203 Eh
Zero-point correction 0.249034 Eh
Thermal correction to Energy 0.288776 Eh
Thermal correction to Enthalpy 0.289720 Eh
Thermal correction to Gibbs Free Energy 0.161845 Eh
Sum of electronic and zero-point Energies -1308.055338 Eh
Sum of electronic and thermal Energies -1308.015596 Eh
Sum of electronic and thermal Enthalpies -1308.014652 Eh
Sum of electronic and thermal Free Energies -1308.142527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3681 2.1772 -1.5207 8.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3900 -292.8487 -290.8592 12.3605 -12.0543 -10.0922

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