GENERAL INFO

Title: /model_system CH_star_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315459
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C15H18O10Rh2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1553.87929269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8848 -0.3504 1.8328 3.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8630 -169.1956 -174.6684 3.4878 -0.3168 7.2768

JOB |

Energies

Energy Value Units
SCF Done: -1553.87929269 Eh
Zero-point correction 0.331673 Eh
Thermal correction to Energy 0.360184 Eh
Thermal correction to Enthalpy 0.361128 Eh
Thermal correction to Gibbs Free Energy 0.271183 Eh
Sum of electronic and zero-point Energies -1553.547620 Eh
Sum of electronic and thermal Energies -1553.519109 Eh
Sum of electronic and thermal Enthalpies -1553.518165 Eh
Sum of electronic and thermal Free Energies -1553.608110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8848 -0.3504 1.8329 3.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8630 -169.1956 -174.6684 3.4878 -0.3168 7.2768

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