GENERAL INFO

Title: S8b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Rodríguez Sugranyes, Arnau
Formula: C32H31BrNO2Rh
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -4126.43655560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9405 -8.0935 -0.6986 8.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4339 -227.5753 -222.7139 -7.5338 -0.1960 0.7031

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Energies

Energy Value Units
SCF Done: -4126.43655560 Eh
Zero-point correction 0.552011 Eh
Thermal correction to Energy 0.587678 Eh
Thermal correction to Enthalpy 0.588622 Eh
Thermal correction to Gibbs Free Energy 0.485164 Eh
Sum of electronic and zero-point Energies -4125.884545 Eh
Sum of electronic and thermal Energies -4125.848878 Eh
Sum of electronic and thermal Enthalpies -4125.847934 Eh
Sum of electronic and thermal Free Energies -4125.951392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9405 -8.0935 -0.6986 8.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4339 -227.5753 -222.7139 -7.5338 -0.1960 0.7031

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