GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1_EtOAc_withCO32- R_EtOAc_Carbonate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500930
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: -2106.77006903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2587 -3.3929 3.7761 18.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.7406 -401.9459 -257.6144 75.5937 -16.7857 24.9019

JOB |

Energies

Energy Value Units
SCF Done: -2106.77006903 Eh
Zero-point correction 0.488544 Eh
Thermal correction to Energy 0.529087 Eh
Thermal correction to Enthalpy 0.530031 Eh
Thermal correction to Gibbs Free Energy 0.413865 Eh
Sum of electronic and zero-point Energies -2106.281525 Eh
Sum of electronic and thermal Energies -2106.240982 Eh
Sum of electronic and thermal Enthalpies -2106.240038 Eh
Sum of electronic and thermal Free Energies -2106.356204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2587 -3.3929 3.7761 18.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.7407 -401.9459 -257.6144 75.5937 -16.7857 24.9019

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