GENERAL INFO

Title: /CH_insertion_with_dirhodium_catalyst Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480594
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C21H26O11Rh2
Calculation type: Geometry optimization Minimum
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: -1863.66845271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5442 2.6637 -2.5649 5.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8912 -201.5947 -224.4255 -8.4635 11.2122 -7.7211

JOB |

Energies

Energy Value Units
SCF Done: -1863.66845271 Eh
Zero-point correction 0.459009 Eh
Thermal correction to Energy 0.495405 Eh
Thermal correction to Enthalpy 0.496349 Eh
Thermal correction to Gibbs Free Energy 0.387982 Eh
Sum of electronic and zero-point Energies -1863.209443 Eh
Sum of electronic and thermal Energies -1863.173047 Eh
Sum of electronic and thermal Enthalpies -1863.172103 Eh
Sum of electronic and thermal Free Energies -1863.280471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5442 2.6637 -2.5649 5.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8913 -201.5948 -224.4256 -8.4634 11.2122 -7.7212

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