GENERAL INFO

Title: 31-MECP_Sulf_4Ph_singlet-fw
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65945
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: -2271.90689226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8474 -2.8911 9.3098 10.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.0011 -334.5146 -389.8006 1.7570 -20.3616 -6.4838

JOB |

Energies

Energy Value Units
SCF Done: -2271.90689226 Eh
Zero-point correction 0.386586 Eh
Thermal correction to Energy 0.436345 Eh
Thermal correction to Enthalpy 0.437289 Eh
Thermal correction to Gibbs Free Energy 0.290808 Eh
Sum of electronic and zero-point Energies -2271.520306 Eh
Sum of electronic and thermal Energies -2271.470547 Eh
Sum of electronic and thermal Enthalpies -2271.469603 Eh
Sum of electronic and thermal Free Energies -2271.616085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8474 -2.8910 9.3098 10.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.0008 -334.5145 -389.8005 1.7570 -20.3616 -6.4838

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