GENERAL INFO

Title: Catalyst_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480276
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C19H25NO10Rh2
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: -1765.43199471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5336 2.5869 2.7034 3.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8606 -194.2543 -200.9942 18.2163 -17.0070 0.3246

JOB |

Energies

Energy Value Units
SCF Done: -1765.43199471 Eh
Zero-point correction 0.439523 Eh
Thermal correction to Energy 0.474258 Eh
Thermal correction to Enthalpy 0.475203 Eh
Thermal correction to Gibbs Free Energy 0.372184 Eh
Sum of electronic and zero-point Energies -1764.992472 Eh
Sum of electronic and thermal Energies -1764.957736 Eh
Sum of electronic and thermal Enthalpies -1764.956792 Eh
Sum of electronic and thermal Free Energies -1765.059811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5336 2.5870 2.7034 3.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8607 -194.2543 -200.9942 18.2164 -17.0071 0.3246

Report data Creative Commons License
This HTML file Creative Commons License