GENERAL INFO

Title: /CH_insertion_with_dirhodium_catalyst TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480596
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C21H26O11Rh2
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: -1863.64919952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4119 -1.8349 2.1509 4.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3765 -201.4420 -219.5666 -3.4697 5.0502 0.9573

JOB |

Energies

Energy Value Units
SCF Done: -1863.64919952 Eh
Zero-point correction 0.455615 Eh
Thermal correction to Energy 0.492137 Eh
Thermal correction to Enthalpy 0.493081 Eh
Thermal correction to Gibbs Free Energy 0.382086 Eh
Sum of electronic and zero-point Energies -1863.193584 Eh
Sum of electronic and thermal Energies -1863.157062 Eh
Sum of electronic and thermal Enthalpies -1863.156118 Eh
Sum of electronic and thermal Free Energies -1863.267114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4120 -1.8349 2.1509 4.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3765 -201.4420 -219.5666 -3.4697 5.0502 0.9573

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