GENERAL INFO

Title: MECP1t-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C 24 H 14 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

Full point group
Full point group C1 NOp 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: -2194.48471880 Eh
Zero-point correction 0.350981 Eh
Thermal correction to Energy 0.397280 Eh
Thermal correction to Enthalpy 0.398224 Eh
Thermal correction to Gibbs Free Energy 0.259451 Eh
Sum of electronic and zero-point Energies -2194.133738 Eh
Sum of electronic and thermal Energies -2194.087439 Eh
Sum of electronic and thermal Enthalpies -2194.086494 Eh
Sum of electronic and thermal Free Energies -2194.225267 Eh

Spin

S^2

S**2 before annihilation = 2.0580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9981 -5.3404 -4.8865 7.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.5733 -349.9391 -374.0766 3.6410 -12.7938 -8.1941

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