GENERAL INFO

Title: TS_H_I_don
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216106
Program: Gaussian 16 ES64L-G16RevC.01
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: -1676.59525816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2610 -0.6701 -1.9804 6.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4263 -191.3996 -195.9052 4.5517 -4.4646 0.5773

JOB |

Energies

Energy Value Units
SCF Done: -1676.59525816 Eh
Zero-point correction 0.425222 Eh
Thermal correction to Energy 0.459007 Eh
Thermal correction to Enthalpy 0.459951 Eh
Thermal correction to Gibbs Free Energy 0.357406 Eh
Sum of electronic and zero-point Energies -1676.170036 Eh
Sum of electronic and thermal Energies -1676.136251 Eh
Sum of electronic and thermal Enthalpies -1676.135307 Eh
Sum of electronic and thermal Free Energies -1676.237852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2610 -0.6701 -1.9804 6.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4262 -191.3996 -195.9051 4.5517 -4.4646 0.5773

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