GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/ICp_star ICp_star
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23478
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C23H39BrO2RhSi
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: -1462.21288893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2819 -3.6238 -2.6682 9.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2532 -178.2819 -174.5159 5.7355 5.5728 -1.4317

JOB |

Energies

Energy Value Units
SCF Done: -1462.21288893 Eh
Zero-point correction 0.577360 Eh
Thermal correction to Energy 0.614573 Eh
Thermal correction to Enthalpy 0.615517 Eh
Thermal correction to Gibbs Free Energy 0.511134 Eh
Sum of electronic and zero-point Energies -1461.635529 Eh
Sum of electronic and thermal Energies -1461.598316 Eh
Sum of electronic and thermal Enthalpies -1461.597372 Eh
Sum of electronic and thermal Free Energies -1461.701755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2819 -3.6238 -2.6682 9.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2532 -178.2819 -174.5159 5.7355 5.5728 -1.4317

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