GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSS33_Vprima TSS33_Vprima
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23651
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C20H16BrNO2Rh
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1099.02451641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2651 5.9655 -3.2168 7.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7257 -132.1785 -153.7519 -2.8977 -3.3920 -1.5963

JOB |

Energies

Energy Value Units
SCF Done: -1099.02451641 Eh
Zero-point correction 0.311946 Eh
Thermal correction to Energy 0.333542 Eh
Thermal correction to Enthalpy 0.334486 Eh
Thermal correction to Gibbs Free Energy 0.260368 Eh
Sum of electronic and zero-point Energies -1098.712571 Eh
Sum of electronic and thermal Energies -1098.690974 Eh
Sum of electronic and thermal Enthalpies -1098.690030 Eh
Sum of electronic and thermal Free Energies -1098.764149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2651 5.9655 -3.2168 7.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7257 -132.1785 -153.7519 -2.8977 -3.3921 -1.5963

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