GENERAL INFO

Title: 37-TpF27Ag_CHCO2Et_CH4_Ethoxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95538
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C32H11BF27N6O2Ag
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -4571.29819454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1562 -7.2483 0.9950 7.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.1165 -373.4697 -381.4775 -30.2263 -3.6609 -75.2942

JOB |

Energies

Energy Value Units
SCF Done: -4571.29819454 Eh
Zero-point correction 0.434797 Eh
Thermal correction to Energy 0.499438 Eh
Thermal correction to Enthalpy 0.500382 Eh
Thermal correction to Gibbs Free Energy 0.328898 Eh
Sum of electronic and zero-point Energies -4570.863398 Eh
Sum of electronic and thermal Energies -4570.798756 Eh
Sum of electronic and thermal Enthalpies -4570.797812 Eh
Sum of electronic and thermal Free Energies -4570.969296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1561 -7.2483 0.9950 7.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.1161 -373.4695 -381.4770 -30.2263 -3.6607 -75.2941

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