GENERAL INFO

Title: TS_C_J_acc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216127
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C18H22O9Rh2
Calculation type: Geometry optimization TS
Method(s): RPW6B95
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1598.13102305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6136 -0.6917 1.4326 3.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6085 -186.8678 -176.8128 -11.0614 5.7655 4.1836

JOB |

Energies

Energy Value Units
SCF Done: -1598.13102305 Eh
Zero-point correction 0.384291 Eh
Thermal correction to Energy 0.417071 Eh
Thermal correction to Enthalpy 0.418015 Eh
Thermal correction to Gibbs Free Energy 0.316117 Eh
Sum of electronic and zero-point Energies -1597.746732 Eh
Sum of electronic and thermal Energies -1597.713952 Eh
Sum of electronic and thermal Enthalpies -1597.713008 Eh
Sum of electronic and thermal Free Energies -1597.814906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6136 -0.6917 1.4326 3.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6085 -186.8678 -176.8128 -11.0614 5.7655 4.1836

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