GENERAL INFO

Title: MECP2t-Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5388
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): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -2233.80620109 Eh
Zero-point correction 0.380800 Eh
Thermal correction to Energy 0.428821 Eh
Thermal correction to Enthalpy 0.429765 Eh
Thermal correction to Gibbs Free Energy 0.286610 Eh
Sum of electronic and zero-point Energies -2233.425401 Eh
Sum of electronic and thermal Energies -2233.377380 Eh
Sum of electronic and thermal Enthalpies -2233.376436 Eh
Sum of electronic and thermal Free Energies -2233.519591 Eh

Spin

S^2

S**2 before annihilation = 2.0265

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1610 -3.0277 7.9614 8.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.3672 -331.8100 -378.4577 -2.6193 -35.0131 6.3794

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