GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S21 S21
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23619
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C23H32ClNO2RhSi
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: -1959.54817671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4846 8.3303 -3.2662 13.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2500 -183.7682 -186.3618 2.8027 -7.3044 2.1430

JOB |

Energies

Energy Value Units
SCF Done: -1959.54817671 Eh
Zero-point correction 0.509152 Eh
Thermal correction to Energy 0.541391 Eh
Thermal correction to Enthalpy 0.542335 Eh
Thermal correction to Gibbs Free Energy 0.448011 Eh
Sum of electronic and zero-point Energies -1959.039025 Eh
Sum of electronic and thermal Energies -1959.006786 Eh
Sum of electronic and thermal Enthalpies -1959.005842 Eh
Sum of electronic and thermal Free Energies -1959.100166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4846 8.3303 -3.2662 13.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2500 -183.7682 -186.3618 2.8027 -7.3044 2.1430

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