GENERAL INFO

Title: MECP2s-Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C 25 H 16 B 1 Br 9 Cu 1 N 7 O 2 S 1
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: -2233.80620318 Eh
Zero-point correction 0.380187 Eh
Thermal correction to Energy 0.427802 Eh
Thermal correction to Enthalpy 0.428746 Eh
Thermal correction to Gibbs Free Energy 0.286890 Eh
Sum of electronic and zero-point Energies -2233.426016 Eh
Sum of electronic and thermal Energies -2233.378401 Eh
Sum of electronic and thermal Enthalpies -2233.377457 Eh
Sum of electronic and thermal Free Energies -2233.519313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8914 -8.4076 7.1154 11.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.4541 -310.8770 -381.0480 -3.2465 -33.3559 12.5835

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