GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/II_Br_Cpstar II_Br_Cpstar
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23516
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C19H24BrNO4Rh
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: -1216.35413676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0802 -6.6320 -2.8947 8.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0972 -150.1951 -153.2497 -11.0000 -3.1416 -9.1146

JOB |

Energies

Energy Value Units
SCF Done: -1216.35413676 Eh
Zero-point correction 0.403489 Eh
Thermal correction to Energy 0.432226 Eh
Thermal correction to Enthalpy 0.433170 Eh
Thermal correction to Gibbs Free Energy 0.345150 Eh
Sum of electronic and zero-point Energies -1215.950647 Eh
Sum of electronic and thermal Energies -1215.921911 Eh
Sum of electronic and thermal Enthalpies -1215.920966 Eh
Sum of electronic and thermal Free Energies -1216.008987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0802 -6.6321 -2.8947 8.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0972 -150.1951 -153.2497 -11.0000 -3.1416 -9.1146

Report data Creative Commons License
This HTML file Creative Commons License