GENERAL INFO

Title: S4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Rodríguez Sugranyes, Arnau
Formula: C33H36NO4Rh
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: -1743.97003626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2622 10.2732 10.3739 14.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0564 -236.5626 -234.9822 -0.6508 9.8869 -12.4874

JOB |

Energies

Energy Value Units
SCF Done: -1743.97003626 Eh
Zero-point correction 0.620276 Eh
Thermal correction to Energy 0.658897 Eh
Thermal correction to Enthalpy 0.659841 Eh
Thermal correction to Gibbs Free Energy 0.550569 Eh
Sum of electronic and zero-point Energies -1743.349760 Eh
Sum of electronic and thermal Energies -1743.311139 Eh
Sum of electronic and thermal Enthalpies -1743.310195 Eh
Sum of electronic and thermal Free Energies -1743.419467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2622 10.2732 10.3739 14.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0564 -236.5625 -234.9822 -0.6507 9.8869 -12.4873

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