GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1 TS1_Conf1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500909
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: -1842.72269707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7684 -0.9906 0.6897 4.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4929 -231.3256 -213.5027 0.7912 -5.4468 12.3035

JOB |

Energies

Energy Value Units
SCF Done: -1842.72269707 Eh
Zero-point correction 0.469608 Eh
Thermal correction to Energy 0.505488 Eh
Thermal correction to Enthalpy 0.506433 Eh
Thermal correction to Gibbs Free Energy 0.397856 Eh
Sum of electronic and zero-point Energies -1842.253089 Eh
Sum of electronic and thermal Energies -1842.217209 Eh
Sum of electronic and thermal Enthalpies -1842.216264 Eh
Sum of electronic and thermal Free Energies -1842.324842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7684 -0.9906 0.6897 4.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4930 -231.3257 -213.5028 0.7911 -5.4467 12.3035

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