GENERAL INFO

Title: MECP2s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C38H41BBr3N8O4AgS2
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: -10894.2102318 Eh
Zero-point correction 0.748186 Eh
Thermal correction to Energy 0.805285 Eh
Thermal correction to Enthalpy 0.806230 Eh
Thermal correction to Gibbs Free Energy 0.651715 Eh
Sum of electronic and zero-point Energies -10893.462046 Eh
Sum of electronic and thermal Energies -10893.404946 Eh
Sum of electronic and thermal Enthalpies -10893.404002 Eh
Sum of electronic and thermal Free Energies -10893.558517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3299 -3.2517 15.8811 19.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5402 -406.9016 -89.5742 21.9110 -143.1122 -20.7481

Report data Creative Commons License
This HTML file Creative Commons License