GENERAL INFO

Title: HMECP0cs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C27H34BBr3N7O2AgS
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -9867.35824714 Eh
Zero-point correction 0.581734 Eh
Thermal correction to Energy 0.629212 Eh
Thermal correction to Enthalpy 0.630156 Eh
Thermal correction to Gibbs Free Energy 0.493825 Eh
Sum of electronic and zero-point Energies -9866.776513 Eh
Sum of electronic and thermal Energies -9866.729035 Eh
Sum of electronic and thermal Enthalpies -9866.728091 Eh
Sum of electronic and thermal Free Energies -9866.864422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0977 -6.7495 -2.5491 7.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.6686 -317.8826 -290.5864 35.5056 1.8647 -21.7828

Report data Creative Commons License
This HTML file Creative Commons License