GENERAL INFO

Title: Catalyst_14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480290
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C23H20N2O9Rh2
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: -1894.39697120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0317 5.2804 -3.7486 6.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9773 -187.6717 -222.6514 13.5762 -1.5865 6.2549

JOB |

Energies

Energy Value Units
SCF Done: -1894.39697120 Eh
Zero-point correction 0.409121 Eh
Thermal correction to Energy 0.442992 Eh
Thermal correction to Enthalpy 0.443936 Eh
Thermal correction to Gibbs Free Energy 0.342545 Eh
Sum of electronic and zero-point Energies -1893.987850 Eh
Sum of electronic and thermal Energies -1893.953980 Eh
Sum of electronic and thermal Enthalpies -1893.953035 Eh
Sum of electronic and thermal Free Energies -1894.054426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0317 5.2804 -3.7486 6.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9773 -187.6717 -222.6514 13.5762 -1.5865 6.2549

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