GENERAL INFO

Title: /model_system ketone_acetal_H-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315476
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: -1553.84221883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9521 0.7861 1.7512 6.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9604 -166.0525 -173.3769 -5.1186 8.3577 4.9971

JOB |

Energies

Energy Value Units
SCF Done: -1553.84221883 Eh
Zero-point correction 0.330416 Eh
Thermal correction to Energy 0.359152 Eh
Thermal correction to Enthalpy 0.360097 Eh
Thermal correction to Gibbs Free Energy 0.271760 Eh
Sum of electronic and zero-point Energies -1553.511803 Eh
Sum of electronic and thermal Energies -1553.483066 Eh
Sum of electronic and thermal Enthalpies -1553.482122 Eh
Sum of electronic and thermal Free Energies -1553.570459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9521 0.7862 1.7512 6.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9604 -166.0525 -173.3769 -5.1185 8.3578 4.9971

Report data Creative Commons License
This HTML file Creative Commons License