GENERAL INFO

Title: 39-MECP_Az-1Ph-2C-triplet-bk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65937
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C26H16BBr9CuN7O2S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 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: -2271.88523969 Eh

Spin

S^2

S**2 before annihilation = 2.0327

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5826 1.2711 4.1777 5.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.1001 -362.6743 -378.6803 -3.7017 -1.2401 0.9312

JOB |

Energies

Energy Value Units
SCF Done: -2271.88523969 Eh
Zero-point correction 0.386070 Eh
Thermal correction to Energy 0.434432 Eh
Thermal correction to Enthalpy 0.435376 Eh
Thermal correction to Gibbs Free Energy 0.293513 Eh
Sum of electronic and zero-point Energies -2271.499170 Eh
Sum of electronic and thermal Energies -2271.450808 Eh
Sum of electronic and thermal Enthalpies -2271.449864 Eh
Sum of electronic and thermal Free Energies -2271.591726 Eh

Spin

S^2

S**2 before annihilation = 2.0327

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5826 1.2711 4.1777 5.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.1000 -362.6744 -378.6803 -3.7016 -1.2401 0.9313

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