GENERAL INFO

Title: TS_C_D_acc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216130
Program: Gaussian 16 AS64L-G16RevC.01
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: -1598.13168584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7434 -1.5824 1.5562 5.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8437 -181.8794 -175.3005 -7.1162 4.5069 4.8767

JOB |

Energies

Energy Value Units
SCF Done: -1598.13168584 Eh
Zero-point correction 0.383860 Eh
Thermal correction to Energy 0.415892 Eh
Thermal correction to Enthalpy 0.416836 Eh
Thermal correction to Gibbs Free Energy 0.318126 Eh
Sum of electronic and zero-point Energies -1597.747826 Eh
Sum of electronic and thermal Energies -1597.715794 Eh
Sum of electronic and thermal Enthalpies -1597.714850 Eh
Sum of electronic and thermal Free Energies -1597.813560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7434 -1.5824 1.5562 5.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8436 -181.8793 -175.3005 -7.1162 4.5069 4.8767

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