GENERAL INFO

Title: /Catalyzed Carbene TS1_Conf1_IRC_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500946
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C22H28O10Rh2
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: -1826.75451554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3113 1.4965 -0.6280 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1474 -228.2773 -209.9225 6.0894 -5.5765 8.6743

JOB |

Energies

Energy Value Units
SCF Done: -1826.75451554 Eh
Zero-point correction 0.481342 Eh
Thermal correction to Energy 0.519857 Eh
Thermal correction to Enthalpy 0.520801 Eh
Thermal correction to Gibbs Free Energy 0.404957 Eh
Sum of electronic and zero-point Energies -1826.273174 Eh
Sum of electronic and thermal Energies -1826.234658 Eh
Sum of electronic and thermal Enthalpies -1826.233714 Eh
Sum of electronic and thermal Free Energies -1826.349558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3113 1.4966 -0.6280 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1474 -228.2773 -209.9225 6.0894 -5.5764 8.6743

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