GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1_EtOAc_withCO32- TS1_Conf1_EtOAc_Carb_Fragmented
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500932
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C22H27NO13Rh2
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2106.84783558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.2655 11.3687 -3.1628 36.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-405.3124 -319.7509 -253.8319 -71.8773 11.9437 -5.4277

JOB |

Energies

Energy Value Units
SCF Done: -2106.84783558 Eh
Zero-point correction 0.486222 Eh
Thermal correction to Energy 0.528275 Eh
Thermal correction to Enthalpy 0.529219 Eh
Thermal correction to Gibbs Free Energy 0.409625 Eh
Sum of electronic and zero-point Energies -2106.361614 Eh
Sum of electronic and thermal Energies -2106.319561 Eh
Sum of electronic and thermal Enthalpies -2106.318616 Eh
Sum of electronic and thermal Free Energies -2106.438210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.2655 11.3687 -3.1628 36.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-405.3124 -319.7508 -253.8319 -71.8773 11.9437 -5.4277

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