GENERAL INFO

Title: TS_C_F_don
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216110
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: -1676.61552967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2683 0.4046 -1.2233 6.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7827 -188.5701 -198.2035 -3.6203 7.3357 -1.6408

JOB |

Energies

Energy Value Units
SCF Done: -1676.61552967 Eh
Zero-point correction 0.426622 Eh
Thermal correction to Energy 0.460593 Eh
Thermal correction to Enthalpy 0.461537 Eh
Thermal correction to Gibbs Free Energy 0.357008 Eh
Sum of electronic and zero-point Energies -1676.188907 Eh
Sum of electronic and thermal Energies -1676.154936 Eh
Sum of electronic and thermal Enthalpies -1676.153992 Eh
Sum of electronic and thermal Free Energies -1676.258522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2683 0.4046 -1.2233 6.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7827 -188.5701 -198.2035 -3.6203 7.3357 -1.6408

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