GENERAL INFO

Title: /CH_insertion_with_dirhodium_catalyst Lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480597
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: -1863.70477350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7001 0.7145 -2.8589 3.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9573 -208.2546 -225.3070 -11.8962 13.1494 -3.6840

JOB |

Energies

Energy Value Units
SCF Done: -1863.70477350 Eh
Zero-point correction 0.458929 Eh
Thermal correction to Energy 0.495473 Eh
Thermal correction to Enthalpy 0.496417 Eh
Thermal correction to Gibbs Free Energy 0.383089 Eh
Sum of electronic and zero-point Energies -1863.245844 Eh
Sum of electronic and thermal Energies -1863.209300 Eh
Sum of electronic and thermal Enthalpies -1863.208356 Eh
Sum of electronic and thermal Free Energies -1863.321685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7001 0.7145 -2.8590 3.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9574 -208.2546 -225.3070 -11.8962 13.1494 -3.6840

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