GENERAL INFO

Title: 16-MECP_Sulf_1Ph_singlet-fw_F_ScanCO-TS-F_ScCO-TS-fw
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65960
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H16BBr9CuN7O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -2271.95694430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6085 7.4391 -1.2207 8.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.8581 -318.5856 -385.1402 6.9650 2.6832 4.7534

JOB |

Energies

Energy Value Units
SCF Done: -2271.95694430 Eh
Zero-point correction 0.388730 Eh
Thermal correction to Energy 0.437866 Eh
Thermal correction to Enthalpy 0.438810 Eh
Thermal correction to Gibbs Free Energy 0.290834 Eh
Sum of electronic and zero-point Energies -2271.568214 Eh
Sum of electronic and thermal Energies -2271.519078 Eh
Sum of electronic and thermal Enthalpies -2271.518134 Eh
Sum of electronic and thermal Free Energies -2271.666110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6085 7.4391 -1.2207 8.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.8583 -318.5857 -385.1403 6.9650 2.6832 4.7534

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