GENERAL INFO

Title: /CH_insertion_with_dirhodium_catalyst TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480595
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: -1863.64475731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9521 -0.8559 -1.7599 5.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6807 -203.3970 -223.0228 -1.8973 8.6681 -3.9192

JOB |

Energies

Energy Value Units
SCF Done: -1863.64475731 Eh
Zero-point correction 0.453874 Eh
Thermal correction to Energy 0.490140 Eh
Thermal correction to Enthalpy 0.491085 Eh
Thermal correction to Gibbs Free Energy 0.382382 Eh
Sum of electronic and zero-point Energies -1863.190883 Eh
Sum of electronic and thermal Energies -1863.154617 Eh
Sum of electronic and thermal Enthalpies -1863.153673 Eh
Sum of electronic and thermal Free Energies -1863.262375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9520 -0.8559 -1.7599 5.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6807 -203.3971 -223.0228 -1.8973 8.6681 -3.9192

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