GENERAL INFO

Title: TS_I_G_don
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216105
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C22H24O8Rh2
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: -1676.65932847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9829 2.0192 -0.9323 2.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1016 -201.9274 -194.6462 -13.2742 7.1995 6.5081

JOB |

Energies

Energy Value Units
SCF Done: -1676.65932847 Eh
Zero-point correction 0.429353 Eh
Thermal correction to Energy 0.462677 Eh
Thermal correction to Enthalpy 0.463621 Eh
Thermal correction to Gibbs Free Energy 0.362706 Eh
Sum of electronic and zero-point Energies -1676.229976 Eh
Sum of electronic and thermal Energies -1676.196652 Eh
Sum of electronic and thermal Enthalpies -1676.195708 Eh
Sum of electronic and thermal Free Energies -1676.296623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9829 2.0192 -0.9323 2.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1017 -201.9274 -194.6462 -13.2743 7.1994 6.5081

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