GENERAL INFO

Title: 38-TpF27_Ag_CHCO2Et_CH4_Oxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95537
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C32H11BF27N6O2Ag
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: -4571.29833603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6524 -6.4246 -1.2017 6.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.8822 -376.7578 -421.0542 -36.3588 12.8836 -49.9597

JOB |

Energies

Energy Value Units
SCF Done: -4571.29833603 Eh
Zero-point correction 0.435199 Eh
Thermal correction to Energy 0.501067 Eh
Thermal correction to Enthalpy 0.502012 Eh
Thermal correction to Gibbs Free Energy 0.327445 Eh
Sum of electronic and zero-point Energies -4570.863137 Eh
Sum of electronic and thermal Energies -4570.797269 Eh
Sum of electronic and thermal Enthalpies -4570.796324 Eh
Sum of electronic and thermal Free Energies -4570.970891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6524 -6.4246 -1.2016 6.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.8830 -376.7580 -421.0540 -36.3588 12.8835 -49.9596

Report data Creative Commons License
This HTML file Creative Commons License