GENERAL INFO

Title: TS_C_H_acc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216128
Program: Gaussian 16 ES64L-G16RevA.03
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: -1598.12971612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6733 -1.2006 0.7134 3.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1107 -177.5407 -179.5401 -5.9160 7.5090 7.6631

JOB |

Energies

Energy Value Units
SCF Done: -1598.12971612 Eh
Zero-point correction 0.383804 Eh
Thermal correction to Energy 0.416240 Eh
Thermal correction to Enthalpy 0.417184 Eh
Thermal correction to Gibbs Free Energy 0.315967 Eh
Sum of electronic and zero-point Energies -1597.745912 Eh
Sum of electronic and thermal Energies -1597.713477 Eh
Sum of electronic and thermal Enthalpies -1597.712532 Eh
Sum of electronic and thermal Free Energies -1597.813749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6733 -1.2006 0.7135 3.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1107 -177.5407 -179.5401 -5.9160 7.5090 7.6631

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