GENERAL INFO

Title: 15-MECP_Sulf_1Ph_singlet-fw_F_ScanCO-TS-F_ScCO-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65961
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H16BBr9CuN7O2S
Calculation type: Geometry optimization TS
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: -2271.93004991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8676 0.8411 -5.2458 14.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3776 -345.0539 -395.8019 -12.2494 -10.7149 -10.2479

JOB |

Energies

Energy Value Units
SCF Done: -2271.93004991 Eh
Zero-point correction 0.387318 Eh
Thermal correction to Energy 0.436110 Eh
Thermal correction to Enthalpy 0.437054 Eh
Thermal correction to Gibbs Free Energy 0.291630 Eh
Sum of electronic and zero-point Energies -2271.542732 Eh
Sum of electronic and thermal Energies -2271.493940 Eh
Sum of electronic and thermal Enthalpies -2271.492996 Eh
Sum of electronic and thermal Free Energies -2271.638420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8676 0.8411 -5.2458 14.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3778 -345.0539 -395.8019 -12.2493 -10.7149 -10.2479

Report data Creative Commons License
This HTML file Creative Commons License