GENERAL INFO

Title: /model_system TS6_H-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315482
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: -1553.82249047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6682 -3.0474 -1.1152 10.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2845 -167.5498 -171.6136 18.5911 6.0584 -4.0103

JOB |

Energies

Energy Value Units
SCF Done: -1553.82249047 Eh
Zero-point correction 0.324766 Eh
Thermal correction to Energy 0.354124 Eh
Thermal correction to Enthalpy 0.355068 Eh
Thermal correction to Gibbs Free Energy 0.264636 Eh
Sum of electronic and zero-point Energies -1553.497725 Eh
Sum of electronic and thermal Energies -1553.468366 Eh
Sum of electronic and thermal Enthalpies -1553.467422 Eh
Sum of electronic and thermal Free Energies -1553.557854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6682 -3.0474 -1.1152 10.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2845 -167.5498 -171.6135 18.5912 6.0584 -4.0103

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