GENERAL INFO

Title: 05-TS12_1Ph_proAz-TS-F-fw_singlet_Int3-C2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65971
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: -2271.91412548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2504 -2.1575 4.1534 14.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9942 -365.3465 -376.3209 -16.2292 -6.6076 4.0355

JOB |

Energies

Energy Value Units
SCF Done: -2271.91412548 Eh
Zero-point correction 0.387546 Eh
Thermal correction to Energy 0.436953 Eh
Thermal correction to Enthalpy 0.437897 Eh
Thermal correction to Gibbs Free Energy 0.290556 Eh
Sum of electronic and zero-point Energies -2271.526579 Eh
Sum of electronic and thermal Energies -2271.477173 Eh
Sum of electronic and thermal Enthalpies -2271.476229 Eh
Sum of electronic and thermal Free Energies -2271.623569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2504 -2.1575 4.1534 14.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9944 -365.3466 -376.3210 -16.2293 -6.6076 4.0355

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