GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S27 S27
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23581
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C15H23BrO2RhSi
Calculation type: Geometry optimization Minimum
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: -1147.71456436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3428 -4.5184 -2.9485 6.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5078 -127.0024 -125.4046 7.6726 6.1597 3.9074

JOB |

Energies

Energy Value Units
SCF Done: -1147.71456436 Eh
Zero-point correction 0.350125 Eh
Thermal correction to Energy 0.375953 Eh
Thermal correction to Enthalpy 0.376897 Eh
Thermal correction to Gibbs Free Energy 0.293163 Eh
Sum of electronic and zero-point Energies -1147.364439 Eh
Sum of electronic and thermal Energies -1147.338612 Eh
Sum of electronic and thermal Enthalpies -1147.337668 Eh
Sum of electronic and thermal Free Energies -1147.421401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3428 -4.5184 -2.9485 6.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5078 -127.0024 -125.4046 7.6726 6.1596 3.9074

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