GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1_EtOAc R_EtOAc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500924
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: -1842.76590183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2563 -2.9931 1.8514 4.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6885 -234.2431 -216.2242 -0.2368 4.5520 19.0965

JOB |

Energies

Energy Value Units
SCF Done: -1842.76590183 Eh
Zero-point correction 0.472781 Eh
Thermal correction to Energy 0.508205 Eh
Thermal correction to Enthalpy 0.509149 Eh
Thermal correction to Gibbs Free Energy 0.403665 Eh
Sum of electronic and zero-point Energies -1842.293121 Eh
Sum of electronic and thermal Energies -1842.257697 Eh
Sum of electronic and thermal Enthalpies -1842.256753 Eh
Sum of electronic and thermal Free Energies -1842.362237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2563 -2.9931 1.8514 4.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6885 -234.2432 -216.2242 -0.2368 4.5520 19.0965

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