GENERAL INFO

Title: Catalyst_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480281
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C22H24N2O9Rh2
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: -1858.69963108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 3.5770 2.7999 4.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8797 -195.4105 -212.4325 16.7526 -13.5006 -4.6851

JOB |

Energies

Energy Value Units
SCF Done: -1858.69963108 Eh
Zero-point correction 0.447504 Eh
Thermal correction to Energy 0.482651 Eh
Thermal correction to Enthalpy 0.483595 Eh
Thermal correction to Gibbs Free Energy 0.379997 Eh
Sum of electronic and zero-point Energies -1858.252127 Eh
Sum of electronic and thermal Energies -1858.216980 Eh
Sum of electronic and thermal Enthalpies -1858.216036 Eh
Sum of electronic and thermal Free Energies -1858.319634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 3.5770 2.7999 4.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8798 -195.4105 -212.4326 16.7526 -13.5006 -4.6851

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