GENERAL INFO

Title: S6'b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108523
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: -4126.39854503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1610 -5.5278 -1.0379 6.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2046 -210.9486 -233.0836 3.2464 2.5517 -2.4860

JOB |

Energies

Energy Value Units
SCF Done: -4126.39854503 Eh
Zero-point correction 0.550887 Eh
Thermal correction to Energy 0.586837 Eh
Thermal correction to Enthalpy 0.587781 Eh
Thermal correction to Gibbs Free Energy 0.484246 Eh
Sum of electronic and zero-point Energies -4125.847658 Eh
Sum of electronic and thermal Energies -4125.811708 Eh
Sum of electronic and thermal Enthalpies -4125.810764 Eh
Sum of electronic and thermal Free Energies -4125.914299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1610 -5.5278 -1.0379 6.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2046 -210.9486 -233.0836 3.2464 2.5517 -2.4860

Report data Creative Commons License
This HTML file Creative Commons License