GENERAL INFO

Title: 00-TpBrCF3Ag-THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95491
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C19H9BBr3F18N6OAg
Calculation type: Geometry optimization Minimum
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: -3140.64005270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6877 -6.6435 2.1897 7.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.4555 -300.5869 -269.7505 -29.5780 16.2974 -70.1281

JOB |

Energies

Energy Value Units
SCF Done: -3140.64005270 Eh
Zero-point correction 0.315804 Eh
Thermal correction to Energy 0.363701 Eh
Thermal correction to Enthalpy 0.364645 Eh
Thermal correction to Gibbs Free Energy 0.223334 Eh
Sum of electronic and zero-point Energies -3140.324248 Eh
Sum of electronic and thermal Energies -3140.276352 Eh
Sum of electronic and thermal Enthalpies -3140.275408 Eh
Sum of electronic and thermal Free Energies -3140.416718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6877 -6.6435 2.1897 7.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.4552 -300.5871 -269.7508 -29.5780 16.2978 -70.1282

Report data Creative Commons License
This HTML file Creative Commons License