GENERAL INFO

Title: Catalyst
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215838
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C12H18O2Rh
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -728.618374221 Eh
Zero-point correction 0.272484 Eh
Thermal correction to Energy 0.304296 Eh
Thermal correction to Enthalpy 0.305573 Eh
Thermal correction to Gibbs Free Energy 0.196843 Eh
Sum of electronic and zero-point Energies -728.345890 Eh
Sum of electronic and thermal Energies -728.314078 Eh
Sum of electronic and thermal Enthalpies -728.312802 Eh
Sum of electronic and thermal Free Energies -728.421531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5442 0.0009 0.3083 3.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8896 -89.1954 -82.2413 0.0035 -0.1705 0.0049

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