GENERAL INFO

Title: MECP1s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C31H34BBr3N7O2AgS
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: -10019.8806809 Eh
Zero-point correction 0.611357 Eh
Thermal correction to Energy 0.659063 Eh
Thermal correction to Enthalpy 0.660007 Eh
Thermal correction to Gibbs Free Energy 0.525678 Eh
Sum of electronic and zero-point Energies -10019.269324 Eh
Sum of electronic and thermal Energies -10019.221618 Eh
Sum of electronic and thermal Enthalpies -10019.220674 Eh
Sum of electronic and thermal Free Energies -10019.355003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3195 -8.6348 5.8832 11.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.6424 -299.9616 -278.6314 41.0556 -33.9486 -45.1122

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