GENERAL INFO

Title: MECP_s_freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C24H20BBr9CuN7O2SiS
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 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: -2487.68161421 Eh
Zero-point correction 0.413524 Eh
Thermal correction to Energy 0.462990 Eh
Thermal correction to Enthalpy 0.463935 Eh
Thermal correction to Gibbs Free Energy 0.319343 Eh
Sum of electronic and zero-point Energies -2487.268090 Eh
Sum of electronic and thermal Energies -2487.218624 Eh
Sum of electronic and thermal Enthalpies -2487.217680 Eh
Sum of electronic and thermal Free Energies -2487.362271 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7224 2.7188 -6.6075 8.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.7789 -375.4712 -292.3106 9.4058 -33.9948 -12.2095

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