GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/II_Cl_Cpstar II_Cl_Cpstar
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23535
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C19H24ClNO4Rh
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: -1663.35441771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4139 -5.7399 -3.8555 7.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4082 -142.9533 -154.2276 -9.3300 -1.8936 -8.8573

JOB |

Energies

Energy Value Units
SCF Done: -1663.35441771 Eh
Zero-point correction 0.404701 Eh
Thermal correction to Energy 0.433051 Eh
Thermal correction to Enthalpy 0.433995 Eh
Thermal correction to Gibbs Free Energy 0.346319 Eh
Sum of electronic and zero-point Energies -1662.949716 Eh
Sum of electronic and thermal Energies -1662.921367 Eh
Sum of electronic and thermal Enthalpies -1662.920422 Eh
Sum of electronic and thermal Free Energies -1663.008099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4139 -5.7399 -3.8555 7.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4082 -142.9533 -154.2276 -9.3300 -1.8935 -8.8573

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