GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf3 TS1_Conf3_IRC_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500920
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: -1842.84128372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2421 1.4274 0.3894 4.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4673 -227.6598 -213.3710 -5.2699 -2.0938 -3.7381

JOB |

Energies

Energy Value Units
SCF Done: -1842.84128372 Eh
Zero-point correction 0.471599 Eh
Thermal correction to Energy 0.509486 Eh
Thermal correction to Enthalpy 0.510430 Eh
Thermal correction to Gibbs Free Energy 0.397046 Eh
Sum of electronic and zero-point Energies -1842.369685 Eh
Sum of electronic and thermal Energies -1842.331798 Eh
Sum of electronic and thermal Enthalpies -1842.330854 Eh
Sum of electronic and thermal Free Energies -1842.444238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2421 1.4274 0.3894 4.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4672 -227.6597 -213.3710 -5.2699 -2.0938 -3.7380

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