GENERAL INFO

Title: S7b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108525
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: -4126.43688408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8018 -7.4954 6.5164 10.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3689 -236.8737 -221.0369 -0.6307 -6.5985 6.5732

JOB |

Energies

Energy Value Units
SCF Done: -4126.43688408 Eh
Zero-point correction 0.552347 Eh
Thermal correction to Energy 0.587829 Eh
Thermal correction to Enthalpy 0.588773 Eh
Thermal correction to Gibbs Free Energy 0.486135 Eh
Sum of electronic and zero-point Energies -4125.884537 Eh
Sum of electronic and thermal Energies -4125.849055 Eh
Sum of electronic and thermal Enthalpies -4125.848111 Eh
Sum of electronic and thermal Free Energies -4125.950749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8017 -7.4954 6.5164 10.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3689 -236.8736 -221.0369 -0.6308 -6.5985 6.5732

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