GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S30 S30
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23561
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C22H29BrNO4RhSiAg
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: -1768.88052868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8661 3.1899 4.2698 8.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3359 -192.4641 -203.7551 -6.1768 -10.1224 7.8856

JOB |

Energies

Energy Value Units
SCF Done: -1768.88052868 Eh
Zero-point correction 0.475952 Eh
Thermal correction to Energy 0.511905 Eh
Thermal correction to Enthalpy 0.512849 Eh
Thermal correction to Gibbs Free Energy 0.407740 Eh
Sum of electronic and zero-point Energies -1768.404577 Eh
Sum of electronic and thermal Energies -1768.368624 Eh
Sum of electronic and thermal Enthalpies -1768.367679 Eh
Sum of electronic and thermal Free Energies -1768.472789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8661 3.1899 4.2698 8.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3359 -192.4641 -203.7551 -6.1768 -10.1225 7.8856

Report data Creative Commons License
This HTML file Creative Commons License