GENERAL INFO

Title: TS_C_J_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216069
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: -1715.94858599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9007 0.5667 -0.5357 4.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6624 -198.8220 -201.8752 3.6142 8.7766 -4.5979

JOB |

Energies

Energy Value Units
SCF Done: -1715.94858599 Eh
Zero-point correction 0.457383 Eh
Thermal correction to Energy 0.492262 Eh
Thermal correction to Enthalpy 0.493206 Eh
Thermal correction to Gibbs Free Energy 0.388360 Eh
Sum of electronic and zero-point Energies -1715.491203 Eh
Sum of electronic and thermal Energies -1715.456324 Eh
Sum of electronic and thermal Enthalpies -1715.455380 Eh
Sum of electronic and thermal Free Energies -1715.560226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9007 0.5667 -0.5357 4.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6623 -198.8219 -201.8752 3.6142 8.7766 -4.5979

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