GENERAL INFO

Title: /Bach_iPr_system Bach_iPr_SM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216582
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C20H25IO10Rh2
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -1760.04747621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8607 2.4076 0.1436 5.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4267 -200.1681 -233.9060 4.3838 7.3343 -6.2724

JOB |

Energies

Energy Value Units
SCF Done: -1760.04747621 Eh
Zero-point correction 0.431590 Eh
Thermal correction to Energy 0.469471 Eh
Thermal correction to Enthalpy 0.470415 Eh
Thermal correction to Gibbs Free Energy 0.357735 Eh
Sum of electronic and zero-point Energies -1759.615886 Eh
Sum of electronic and thermal Energies -1759.578005 Eh
Sum of electronic and thermal Enthalpies -1759.577061 Eh
Sum of electronic and thermal Free Energies -1759.689741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8607 2.4077 0.1436 5.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4267 -200.1681 -233.9060 4.3838 7.3342 -6.2724

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