GENERAL INFO

Title: Catalyst_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480278
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C24H27NO9Rh2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2280.16956918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2853 6.7764 -3.0973 7.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8101 -232.6897 -236.0877 -1.9794 13.1592 2.7478

JOB |

Energies

Energy Value Units
SCF Done: -2280.16956918 Eh
Zero-point correction 0.488206 Eh
Thermal correction to Energy 0.526879 Eh
Thermal correction to Enthalpy 0.527823 Eh
Thermal correction to Gibbs Free Energy 0.415991 Eh
Sum of electronic and zero-point Energies -2279.681363 Eh
Sum of electronic and thermal Energies -2279.642690 Eh
Sum of electronic and thermal Enthalpies -2279.641746 Eh
Sum of electronic and thermal Free Energies -2279.753578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2853 6.7764 -3.0973 7.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8102 -232.6897 -236.0877 -1.9795 13.1592 2.7478

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