GENERAL INFO

Title: TS_C_F_acc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216129
Program: Gaussian 16 ES64L-G16RevC.01
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: -1598.13303101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4236 -0.1697 1.0761 4.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2576 -185.4843 -179.1900 -11.2471 3.6168 4.3790

JOB |

Energies

Energy Value Units
SCF Done: -1598.13303101 Eh
Zero-point correction 0.382285 Eh
Thermal correction to Energy 0.415108 Eh
Thermal correction to Enthalpy 0.416052 Eh
Thermal correction to Gibbs Free Energy 0.314843 Eh
Sum of electronic and zero-point Energies -1597.750746 Eh
Sum of electronic and thermal Energies -1597.717923 Eh
Sum of electronic and thermal Enthalpies -1597.716979 Eh
Sum of electronic and thermal Free Energies -1597.818188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4236 -0.1697 1.0761 4.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2576 -185.4843 -179.1900 -11.2470 3.6168 4.3789

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