GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/III_Br_Cpstar III_Br_Cpstar_more
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23653
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C19H24BrNO4Rh
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: -1216.34961256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2142 2.4401 -4.3377 10.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7999 -141.1033 -158.9682 0.9865 -6.6092 7.3130

JOB |

Energies

Energy Value Units
SCF Done: -1216.34961256 Eh
Zero-point correction 0.404526 Eh
Thermal correction to Energy 0.432934 Eh
Thermal correction to Enthalpy 0.433878 Eh
Thermal correction to Gibbs Free Energy 0.346202 Eh
Sum of electronic and zero-point Energies -1215.945086 Eh
Sum of electronic and thermal Energies -1215.916678 Eh
Sum of electronic and thermal Enthalpies -1215.915734 Eh
Sum of electronic and thermal Free Energies -1216.003411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2142 2.4401 -4.3377 10.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7999 -141.1033 -158.9681 0.9865 -6.6092 7.3130

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