GENERAL INFO

Title: /model_system ketene_acetal_H-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315458
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: -1553.83693742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5254 0.0435 -1.2784 6.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2567 -168.2880 -171.5215 9.2384 4.8883 -8.8177

JOB |

Energies

Energy Value Units
SCF Done: -1553.83693742 Eh
Zero-point correction 0.330163 Eh
Thermal correction to Energy 0.358973 Eh
Thermal correction to Enthalpy 0.359917 Eh
Thermal correction to Gibbs Free Energy 0.270861 Eh
Sum of electronic and zero-point Energies -1553.506774 Eh
Sum of electronic and thermal Energies -1553.477964 Eh
Sum of electronic and thermal Enthalpies -1553.477020 Eh
Sum of electronic and thermal Free Energies -1553.566076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5254 0.0436 -1.2784 6.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2567 -168.2879 -171.5215 9.2384 4.8883 -8.8177

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