GENERAL INFO

Title: TS_H_I_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216067
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: -1715.93129547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8000 -0.4125 -3.2773 5.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9189 -203.3268 -193.3667 -3.0836 -2.3823 0.2340

JOB |

Energies

Energy Value Units
SCF Done: -1715.93129547 Eh
Zero-point correction 0.454226 Eh
Thermal correction to Energy 0.488991 Eh
Thermal correction to Enthalpy 0.489935 Eh
Thermal correction to Gibbs Free Energy 0.384627 Eh
Sum of electronic and zero-point Energies -1715.477070 Eh
Sum of electronic and thermal Energies -1715.442304 Eh
Sum of electronic and thermal Enthalpies -1715.441360 Eh
Sum of electronic and thermal Free Energies -1715.546668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8000 -0.4125 -3.2773 5.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9189 -203.3268 -193.3667 -3.0836 -2.3823 0.2340

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