GENERAL INFO

Title: S7a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Rodríguez Sugranyes, Arnau
Formula: C34H35BrNO2Rh
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: -4204.97974508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1116 8.2418 -3.7572 9.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7509 -255.9536 -227.4071 2.0699 1.3414 -5.7508

JOB |

Energies

Energy Value Units
SCF Done: -4204.97974508 Eh
Zero-point correction 0.607492 Eh
Thermal correction to Energy 0.645825 Eh
Thermal correction to Enthalpy 0.646769 Eh
Thermal correction to Gibbs Free Energy 0.538917 Eh
Sum of electronic and zero-point Energies -4204.372253 Eh
Sum of electronic and thermal Energies -4204.333920 Eh
Sum of electronic and thermal Enthalpies -4204.332976 Eh
Sum of electronic and thermal Free Energies -4204.440828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1116 8.2418 -3.7572 9.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7509 -255.9535 -227.4071 2.0699 1.3414 -5.7508

Report data Creative Commons License
This HTML file Creative Commons License