GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S19 S19
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23621
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C18H29ClO2RhSi
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: -1712.62724020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5240 3.5759 0.2170 8.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4199 -146.5515 -146.6119 -9.4542 -0.8601 4.8787

JOB |

Energies

Energy Value Units
SCF Done: -1712.62724020 Eh
Zero-point correction 0.438251 Eh
Thermal correction to Energy 0.466898 Eh
Thermal correction to Enthalpy 0.467842 Eh
Thermal correction to Gibbs Free Energy 0.381052 Eh
Sum of electronic and zero-point Energies -1712.188989 Eh
Sum of electronic and thermal Energies -1712.160342 Eh
Sum of electronic and thermal Enthalpies -1712.159398 Eh
Sum of electronic and thermal Free Energies -1712.246188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5240 3.5759 0.2170 8.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4199 -146.5515 -146.6119 -9.4543 -0.8601 4.8787

Report data Creative Commons License
This HTML file Creative Commons License