GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/VII VII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23558
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C25H35NO4RhSi
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: -1727.78886013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3069 0.7712 -6.4907 13.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4800 -172.0830 -188.0780 -10.3412 11.1047 -3.1140

JOB |

Energies

Energy Value Units
SCF Done: -1727.296224 Eh
Zero-point correction 0.560109 Eh
Thermal correction to Energy 0.596625 Eh
Thermal correction to Enthalpy 0.597569 Eh
Thermal correction to Gibbs Free Energy 0.492636 Eh
Sum of electronic and zero-point Energies -1727.228751 Eh
Sum of electronic and thermal Energies -1727.192235 Eh
Sum of electronic and thermal Enthalpies -1727.191291 Eh
Sum of electronic and thermal Free Energies -1727.296224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3069 0.7712 -6.4907 13.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4800 -172.0830 -188.0780 -10.3412 11.1047 -3.1140

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