GENERAL INFO

Title: TS_J_K_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216066
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C23H26O8Rh2
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: -1715.94948354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2685 -0.6198 0.9820 7.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8001 -197.4386 -201.3853 9.2251 -3.4342 -1.3974

JOB |

Energies

Energy Value Units
SCF Done: -1715.94948354 Eh
Zero-point correction 0.455597 Eh
Thermal correction to Energy 0.490815 Eh
Thermal correction to Enthalpy 0.491759 Eh
Thermal correction to Gibbs Free Energy 0.386211 Eh
Sum of electronic and zero-point Energies -1715.493887 Eh
Sum of electronic and thermal Energies -1715.458669 Eh
Sum of electronic and thermal Enthalpies -1715.457725 Eh
Sum of electronic and thermal Free Energies -1715.563272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2685 -0.6198 0.9820 7.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8001 -197.4386 -201.3853 9.2251 -3.4342 -1.3973

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