GENERAL INFO

Title: /model_system TS4_H-cis-chair-in-high
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315483
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C15H18O10Rh2
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1553.80239977 Eh
Zero-point correction 0.324353 Eh
Thermal correction to Energy 0.353044 Eh
Thermal correction to Enthalpy 0.353988 Eh
Thermal correction to Gibbs Free Energy 0.265841 Eh
Sum of electronic and zero-point Energies -1553.478047 Eh
Sum of electronic and thermal Energies -1553.449356 Eh
Sum of electronic and thermal Enthalpies -1553.448412 Eh
Sum of electronic and thermal Free Energies -1553.536559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4825 0.4158 2.1677 6.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7842 -163.4626 -169.9140 9.5895 -5.4034 -1.8688

JOB |

Energies

Energy Value Units
SCF Done: -1553.80239977 Eh
Zero-point correction 0.324353 Eh
Thermal correction to Energy 0.353044 Eh
Thermal correction to Enthalpy 0.353988 Eh
Thermal correction to Gibbs Free Energy 0.265841 Eh
Sum of electronic and zero-point Energies -1553.478047 Eh
Sum of electronic and thermal Energies -1553.449356 Eh
Sum of electronic and thermal Enthalpies -1553.448412 Eh
Sum of electronic and thermal Free Energies -1553.536559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4825 0.4158 2.1677 6.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7842 -163.4626 -169.9139 9.5895 -5.4034 -1.8688

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