GENERAL INFO

Title: 29-MECP_Sulf_4Ph_singlet-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65947
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H16BBr9CuN7O2S
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2271.90076327 Eh
Zero-point correction 0.382415 Eh
Thermal correction to Energy 0.429088 Eh
Thermal correction to Enthalpy 0.430033 Eh
Thermal correction to Gibbs Free Energy 0.291780 Eh
Sum of electronic and zero-point Energies -2271.518348 Eh
Sum of electronic and thermal Energies -2271.471675 Eh
Sum of electronic and thermal Enthalpies -2271.470731 Eh
Sum of electronic and thermal Free Energies -2271.608983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8828 -7.2858 7.3991 11.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.4736 -328.4561 -394.3477 -8.4761 -20.7493 0.8504

Report data Creative Commons License
This HTML file Creative Commons License