GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf3 TS2_Conf3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500921
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: -1842.77466092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5746 2.1314 1.5780 7.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4647 -229.3763 -210.8421 -1.8672 0.8583 4.5422

JOB |

Energies

Energy Value Units
SCF Done: -1842.77466092 Eh
Zero-point correction 0.472138 Eh
Thermal correction to Energy 0.508261 Eh
Thermal correction to Enthalpy 0.509206 Eh
Thermal correction to Gibbs Free Energy 0.402412 Eh
Sum of electronic and zero-point Energies -1842.302523 Eh
Sum of electronic and thermal Energies -1842.266399 Eh
Sum of electronic and thermal Enthalpies -1842.265455 Eh
Sum of electronic and thermal Free Energies -1842.372249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5746 2.1314 1.5780 7.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4646 -229.3762 -210.8421 -1.8672 0.8583 4.5422

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