GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1_EtOAc_withCO32- TS2_EtOAc_Carbonate_Oxazolidione
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500934
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C22H27NO13Rh2
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2106.85041736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.1549 -5.3736 -0.1855 27.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.0016 -333.5318 -254.9799 -100.4163 -4.3751 -5.9566

JOB |

Energies

Energy Value Units
SCF Done: -2106.85041736 Eh
Zero-point correction 0.490137 Eh
Thermal correction to Energy 0.530568 Eh
Thermal correction to Enthalpy 0.531513 Eh
Thermal correction to Gibbs Free Energy 0.415049 Eh
Sum of electronic and zero-point Energies -2106.360280 Eh
Sum of electronic and thermal Energies -2106.319849 Eh
Sum of electronic and thermal Enthalpies -2106.318905 Eh
Sum of electronic and thermal Free Energies -2106.435368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.1549 -5.3736 -0.1855 27.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.0015 -333.5318 -254.9799 -100.4163 -4.3750 -5.9566

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