GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf2 TS2_Conf2_Fragmented
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500918
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C21H27NO10Rh2
Calculation type: Geometry optimization Minimum
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: -1842.83846469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4535 0.4556 0.6238 3.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6928 -232.4187 -212.1193 -4.6307 0.7096 1.8894

JOB |

Energies

Energy Value Units
SCF Done: -1842.83846469 Eh
Zero-point correction 0.471135 Eh
Thermal correction to Energy 0.509416 Eh
Thermal correction to Enthalpy 0.510360 Eh
Thermal correction to Gibbs Free Energy 0.395586 Eh
Sum of electronic and zero-point Energies -1842.367330 Eh
Sum of electronic and thermal Energies -1842.329049 Eh
Sum of electronic and thermal Enthalpies -1842.328104 Eh
Sum of electronic and thermal Free Energies -1842.442878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4535 0.4556 0.6238 3.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6928 -232.4187 -212.1193 -4.6307 0.7096 1.8894

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