GENERAL INFO

Title: /Catalyzed_Nitrene/5-membered TS Solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500940
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: -1842.75660261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3085 -2.0416 1.2746 8.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0487 -233.7209 -213.1588 0.1182 -1.2324 13.0388

JOB |

Energies

Energy Value Units
SCF Done: -1842.75660261 Eh
Zero-point correction 0.468866 Eh
Thermal correction to Energy 0.504528 Eh
Thermal correction to Enthalpy 0.505472 Eh
Thermal correction to Gibbs Free Energy 0.398865 Eh
Sum of electronic and zero-point Energies -1842.287736 Eh
Sum of electronic and thermal Energies -1842.252075 Eh
Sum of electronic and thermal Enthalpies -1842.251131 Eh
Sum of electronic and thermal Free Energies -1842.357738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3085 -2.0416 1.2746 8.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0486 -233.7209 -213.1587 0.1181 -1.2324 13.0388

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