GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf3 TS2_Conf3_Fragmented
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500923
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: -1842.83846464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4524 0.4559 0.6248 3.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6906 -232.4132 -212.1194 4.6324 -0.7080 1.8881

JOB |

Energies

Energy Value Units
SCF Done: -1842.83846464 Eh
Zero-point correction 0.471133 Eh
Thermal correction to Energy 0.509416 Eh
Thermal correction to Enthalpy 0.510360 Eh
Thermal correction to Gibbs Free Energy 0.395576 Eh
Sum of electronic and zero-point Energies -1842.367331 Eh
Sum of electronic and thermal Energies -1842.329049 Eh
Sum of electronic and thermal Enthalpies -1842.328105 Eh
Sum of electronic and thermal Free Energies -1842.442888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4524 0.4559 0.6248 3.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6904 -232.4131 -212.1194 4.6325 -0.7080 1.8881

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