GENERAL INFO

Title: Catalyst_12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480288
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C21H21NO9Rh2S
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: -2162.21154567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2566 -1.4427 1.8370 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9220 -198.7590 -212.4292 -5.3587 -20.2518 -2.3577

JOB |

Energies

Energy Value Units
SCF Done: -2162.21154567 Eh
Zero-point correction 0.402471 Eh
Thermal correction to Energy 0.437211 Eh
Thermal correction to Enthalpy 0.438155 Eh
Thermal correction to Gibbs Free Energy 0.335598 Eh
Sum of electronic and zero-point Energies -2161.809074 Eh
Sum of electronic and thermal Energies -2161.774335 Eh
Sum of electronic and thermal Enthalpies -2161.773391 Eh
Sum of electronic and thermal Free Energies -2161.875947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2566 -1.4427 1.8370 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9221 -198.7590 -212.4293 -5.3587 -20.2518 -2.3577

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