GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1_EtOAc_withCO32- TS2_EtOAc_Carbonate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500933
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C22H27NO13Rh2
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2106.76447302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.5779 -8.7061 3.1472 35.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.3940 -321.3380 -256.6097 -92.4072 -3.2345 -8.9981

JOB |

Energies

Energy Value Units
SCF Done: -2106.76447302 Eh
Zero-point correction 0.485789 Eh
Thermal correction to Energy 0.526690 Eh
Thermal correction to Enthalpy 0.527634 Eh
Thermal correction to Gibbs Free Energy 0.411845 Eh
Sum of electronic and zero-point Energies -2106.278684 Eh
Sum of electronic and thermal Energies -2106.237783 Eh
Sum of electronic and thermal Enthalpies -2106.236839 Eh
Sum of electronic and thermal Free Energies -2106.352628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.5779 -8.7061 3.1472 35.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.3940 -321.3379 -256.6097 -92.4072 -3.2345 -8.9981

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