GENERAL INFO

Title: Catalyst_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480279
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C24H26N2O11Rh2S
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: -2484.67281203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0471 6.6190 -4.4458 9.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1346 -240.5075 -251.8888 -16.9312 5.8850 0.1655

JOB |

Energies

Energy Value Units
SCF Done: -2484.67281203 Eh
Zero-point correction 0.490952 Eh
Thermal correction to Energy 0.532060 Eh
Thermal correction to Enthalpy 0.533005 Eh
Thermal correction to Gibbs Free Energy 0.414967 Eh
Sum of electronic and zero-point Energies -2484.181860 Eh
Sum of electronic and thermal Energies -2484.140752 Eh
Sum of electronic and thermal Enthalpies -2484.139807 Eh
Sum of electronic and thermal Free Energies -2484.257845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0471 6.6190 -4.4458 9.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1348 -240.5075 -251.8888 -16.9312 5.8852 0.1656

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