GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1_EtOAc TS2_Conf1_EtOAc_Oxazolidione
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500928
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: -1842.87407988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0810 0.3032 -0.3507 6.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9430 -233.4861 -204.8501 -0.5887 -1.1538 4.2129

JOB |

Energies

Energy Value Units
SCF Done: -1842.87407988 Eh
Zero-point correction 0.475965 Eh
Thermal correction to Energy 0.511592 Eh
Thermal correction to Enthalpy 0.512537 Eh
Thermal correction to Gibbs Free Energy 0.406203 Eh
Sum of electronic and zero-point Energies -1842.398115 Eh
Sum of electronic and thermal Energies -1842.362488 Eh
Sum of electronic and thermal Enthalpies -1842.361543 Eh
Sum of electronic and thermal Free Energies -1842.467877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0810 0.3032 -0.3507 6.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9430 -233.4861 -204.8501 -0.5887 -1.1537 4.2129

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