GENERAL INFO

Title: TS_D_E_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216068
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: -1716.01586433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3539 1.7941 -0.4598 2.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0650 -203.8444 -204.7617 -8.7701 5.4405 4.6473

JOB |

Energies

Energy Value Units
SCF Done: -1716.01586433 Eh
Zero-point correction 0.456963 Eh
Thermal correction to Energy 0.491557 Eh
Thermal correction to Enthalpy 0.492501 Eh
Thermal correction to Gibbs Free Energy 0.387805 Eh
Sum of electronic and zero-point Energies -1715.558901 Eh
Sum of electronic and thermal Energies -1715.524307 Eh
Sum of electronic and thermal Enthalpies -1715.523363 Eh
Sum of electronic and thermal Free Energies -1715.628060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3539 1.7942 -0.4598 2.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0650 -203.8444 -204.7617 -8.7701 5.4405 4.6473

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