GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S25 S25
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23505
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C23H32INO2RhSi
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: -1510.76367060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5456 -8.9440 -4.3937 14.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8583 -181.8478 -195.6046 6.3307 7.2763 0.1443

JOB |

Energies

Energy Value Units
SCF Done: -1510.76367060 Eh
Zero-point correction 0.508149 Eh
Thermal correction to Energy 0.540899 Eh
Thermal correction to Enthalpy 0.541844 Eh
Thermal correction to Gibbs Free Energy 0.445316 Eh
Sum of electronic and zero-point Energies -1510.255522 Eh
Sum of electronic and thermal Energies -1510.222771 Eh
Sum of electronic and thermal Enthalpies -1510.221827 Eh
Sum of electronic and thermal Free Energies -1510.318355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5456 -8.9440 -4.3937 14.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8583 -181.8478 -195.6046 6.3307 7.2763 0.1443

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