GENERAL INFO

Title: HMECP0as
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C27H34BBr3N7O2AgS
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: -9867.35954294 Eh
Zero-point correction 0.581368 Eh
Thermal correction to Energy 0.626947 Eh
Thermal correction to Enthalpy 0.627891 Eh
Thermal correction to Gibbs Free Energy 0.495378 Eh
Sum of electronic and zero-point Energies -9866.778175 Eh
Sum of electronic and thermal Energies -9866.732596 Eh
Sum of electronic and thermal Enthalpies -9866.731652 Eh
Sum of electronic and thermal Free Energies -9866.864164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6601 -1.8684 0.4303 2.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.9996 -308.6718 -260.4006 15.4238 -0.9083 -20.4283

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