GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1_EtOAc TS1_Conf1_EtOAc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500925
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C21H27NO10Rh2
Calculation type: Geometry optimization TS
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: -1842.75902391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8310 -1.6742 1.2691 6.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5928 -232.0558 -211.6026 -1.3574 -6.6169 14.7249

JOB |

Energies

Energy Value Units
SCF Done: -1842.75902391 Eh
Zero-point correction 0.469361 Eh
Thermal correction to Energy 0.505200 Eh
Thermal correction to Enthalpy 0.506144 Eh
Thermal correction to Gibbs Free Energy 0.397794 Eh
Sum of electronic and zero-point Energies -1842.289663 Eh
Sum of electronic and thermal Energies -1842.253824 Eh
Sum of electronic and thermal Enthalpies -1842.252879 Eh
Sum of electronic and thermal Free Energies -1842.361230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8310 -1.6742 1.2691 6.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5929 -232.0558 -211.6026 -1.3574 -6.6168 14.7249

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