GENERAL INFO

Title: /Catalyzed Carbene TS1_Conf1_Carbene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500942
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C22H28O10Rh2
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: -1826.69188739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2749 1.2220 -0.3687 7.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6486 -229.8540 -213.2275 -1.3231 -5.1483 10.2438

JOB |

Energies

Energy Value Units
SCF Done: -1826.69188739 Eh
Zero-point correction 0.480716 Eh
Thermal correction to Energy 0.516835 Eh
Thermal correction to Enthalpy 0.517779 Eh
Thermal correction to Gibbs Free Energy 0.409274 Eh
Sum of electronic and zero-point Energies -1826.211171 Eh
Sum of electronic and thermal Energies -1826.175052 Eh
Sum of electronic and thermal Enthalpies -1826.174108 Eh
Sum of electronic and thermal Free Energies -1826.282613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2749 1.2220 -0.3687 7.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6486 -229.8540 -213.2275 -1.3232 -5.1483 10.2438

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