GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf2 TS1_Conf2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500914
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C21H27NO10Rh2
Calculation type: Geometry optimization TS
Method(s): rb3lyp
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1842.72086196 Eh
Zero-point correction 0.470106 Eh
Thermal correction to Energy 0.505981 Eh
Thermal correction to Enthalpy 0.506926 Eh
Thermal correction to Gibbs Free Energy 0.398073 Eh
Sum of electronic and zero-point Energies -1842.250756 Eh
Sum of electronic and thermal Energies -1842.214881 Eh
Sum of electronic and thermal Enthalpies -1842.213936 Eh
Sum of electronic and thermal Free Energies -1842.322789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5753 -1.2809 0.4845 4.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3739 -238.9877 -210.2604 -1.4484 1.2954 8.6365

JOB |

Energies

Energy Value Units
SCF Done: -1842.72086196 Eh
Zero-point correction 0.470106 Eh
Thermal correction to Energy 0.505981 Eh
Thermal correction to Enthalpy 0.506926 Eh
Thermal correction to Gibbs Free Energy 0.398073 Eh
Sum of electronic and zero-point Energies -1842.250756 Eh
Sum of electronic and thermal Energies -1842.214881 Eh
Sum of electronic and thermal Enthalpies -1842.213936 Eh
Sum of electronic and thermal Free Energies -1842.322789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5753 -1.2809 0.4845 4.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3739 -238.9877 -210.2604 -1.4485 1.2954 8.6366

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