GENERAL INFO

Title: S3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108517
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: -1743.98610319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0977 -4.9153 4.5599 9.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6671 -228.3392 -236.2343 0.7455 -2.7921 5.9343

JOB |

Energies

Energy Value Units
SCF Done: -1743.98610319 Eh
Zero-point correction 0.621412 Eh
Thermal correction to Energy 0.659707 Eh
Thermal correction to Enthalpy 0.660651 Eh
Thermal correction to Gibbs Free Energy 0.552403 Eh
Sum of electronic and zero-point Energies -1743.364691 Eh
Sum of electronic and thermal Energies -1743.326396 Eh
Sum of electronic and thermal Enthalpies -1743.325452 Eh
Sum of electronic and thermal Free Energies -1743.433700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0977 -4.9153 4.5599 9.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6671 -228.3392 -236.2343 0.7455 -2.7921 5.9343

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