GENERAL INFO

Title: 46-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Oxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95529
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H15BBr3F18N6O2Ag
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: -3486.20599587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8656 -9.0975 -0.6713 10.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6985 -324.4316 -384.3699 -60.4773 42.2494 -79.7268

JOB |

Energies

Energy Value Units
SCF Done: -3486.20599587 Eh
Zero-point correction 0.421525 Eh
Thermal correction to Energy 0.479916 Eh
Thermal correction to Enthalpy 0.480860 Eh
Thermal correction to Gibbs Free Energy 0.315626 Eh
Sum of electronic and zero-point Energies -3485.784471 Eh
Sum of electronic and thermal Energies -3485.726080 Eh
Sum of electronic and thermal Enthalpies -3485.725135 Eh
Sum of electronic and thermal Free Energies -3485.890370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8656 -9.0975 -0.6713 10.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6984 -324.4316 -384.3697 -60.4773 42.2495 -79.7267

Report data Creative Commons License
This HTML file Creative Commons License