GENERAL INFO

Title: TS_C_J_don
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216108
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: -1676.62749787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5998 2.4166 -0.0002 6.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9388 -188.7990 -195.7620 0.1088 -0.0021 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1676.62749787 Eh
Zero-point correction 0.430408 Eh
Thermal correction to Energy 0.463696 Eh
Thermal correction to Enthalpy 0.464640 Eh
Thermal correction to Gibbs Free Energy 0.362740 Eh
Sum of electronic and zero-point Energies -1676.197090 Eh
Sum of electronic and thermal Energies -1676.163802 Eh
Sum of electronic and thermal Enthalpies -1676.162858 Eh
Sum of electronic and thermal Free Energies -1676.264758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5998 2.4166 -0.0002 6.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9388 -188.7990 -195.7620 0.1088 -0.0021 0.0001

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