GENERAL INFO

Title: Catalyst_10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480285
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C20H20N2O9Rh2
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: -1780.07009402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1492 3.4436 -2.1005 4.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5649 -190.0509 -193.3174 -19.2559 -7.3232 1.5264

JOB |

Energies

Energy Value Units
SCF Done: -1780.07009402 Eh
Zero-point correction 0.391448 Eh
Thermal correction to Energy 0.423960 Eh
Thermal correction to Enthalpy 0.424904 Eh
Thermal correction to Gibbs Free Energy 0.326472 Eh
Sum of electronic and zero-point Energies -1779.678646 Eh
Sum of electronic and thermal Energies -1779.646134 Eh
Sum of electronic and thermal Enthalpies -1779.645190 Eh
Sum of electronic and thermal Free Energies -1779.743622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1492 3.4436 -2.1005 4.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5649 -190.0509 -193.3174 -19.2559 -7.3232 1.5264

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