GENERAL INFO

Title: /CH_insertion_with_dirhodium_catalyst Fragmentation_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480598
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: -1863.69419373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3871 2.1870 -0.2659 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7985 -234.5171 -212.5229 1.3435 0.7578 -13.8056

JOB |

Energies

Energy Value Units
SCF Done: -1863.69419373 Eh
Zero-point correction 0.455520 Eh
Thermal correction to Energy 0.493588 Eh
Thermal correction to Enthalpy 0.494532 Eh
Thermal correction to Gibbs Free Energy 0.381546 Eh
Sum of electronic and zero-point Energies -1863.238673 Eh
Sum of electronic and thermal Energies -1863.200606 Eh
Sum of electronic and thermal Enthalpies -1863.199662 Eh
Sum of electronic and thermal Free Energies -1863.312647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3871 2.1870 -0.2658 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7985 -234.5171 -212.5229 1.3435 0.7578 -13.8056

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