GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf3 TS1_Conf3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500919
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: -1842.72066070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4286 -1.2393 0.7571 4.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9976 -238.0563 -211.0502 -1.8152 -2.1929 8.7487

JOB |

Energies

Energy Value Units
SCF Done: -1842.72066070 Eh
Zero-point correction 0.470898 Eh
Thermal correction to Energy 0.506583 Eh
Thermal correction to Enthalpy 0.507527 Eh
Thermal correction to Gibbs Free Energy 0.399698 Eh
Sum of electronic and zero-point Energies -1842.249763 Eh
Sum of electronic and thermal Energies -1842.214078 Eh
Sum of electronic and thermal Enthalpies -1842.213134 Eh
Sum of electronic and thermal Free Energies -1842.320962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4286 -1.2393 0.7571 4.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9976 -238.0563 -211.0502 -1.8152 -2.1929 8.7487

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