GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf3 TS2_Conf3_Oxazolidione
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500922
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C21H27NO10Rh2
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: -1842.83845527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6531 0.3213 0.2771 4.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6215 -232.2422 -207.3147 1.2069 1.0205 -3.5869

JOB |

Energies

Energy Value Units
SCF Done: -1842.83845527 Eh
Zero-point correction 0.476395 Eh
Thermal correction to Energy 0.512134 Eh
Thermal correction to Enthalpy 0.513078 Eh
Thermal correction to Gibbs Free Energy 0.405519 Eh
Sum of electronic and zero-point Energies -1842.362061 Eh
Sum of electronic and thermal Energies -1842.326322 Eh
Sum of electronic and thermal Enthalpies -1842.325378 Eh
Sum of electronic and thermal Free Energies -1842.432936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6531 0.3213 0.2771 4.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6215 -232.2421 -207.3147 1.2069 1.0205 -3.5869

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