GENERAL INFO

Title: /model_system TS4_H-cis-chair-out
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315498
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C15H18O10Rh2
Calculation type: Geometry optimization TS
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: -1553.80811628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5980 -1.6714 -1.8762 8.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5742 -164.6860 -178.2142 8.3818 8.1345 -10.0328

JOB |

Energies

Energy Value Units
SCF Done: -1553.80811628 Eh
Zero-point correction 0.323328 Eh
Thermal correction to Energy 0.352023 Eh
Thermal correction to Enthalpy 0.352968 Eh
Thermal correction to Gibbs Free Energy 0.264878 Eh
Sum of electronic and zero-point Energies -1553.484788 Eh
Sum of electronic and thermal Energies -1553.456093 Eh
Sum of electronic and thermal Enthalpies -1553.455149 Eh
Sum of electronic and thermal Free Energies -1553.543238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5980 -1.6714 -1.8762 8.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5742 -164.6860 -178.2142 8.3818 8.1345 -10.0328

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