GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1_EtOAc TS2_Conf1_EtOAc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500927
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C21H27NO10Rh2
Calculation type: Geometry optimization TS
Method(s):
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: -1842.81252906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6967 3.1047 2.1920 10.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9098 -229.3531 -208.2450 7.9314 -0.5879 6.0223

JOB |

Energies

Energy Value Units
SCF Done: -1842.81252906 Eh
Zero-point correction 0.471426 Eh
Thermal correction to Energy 0.506793 Eh
Thermal correction to Enthalpy 0.507738 Eh
Thermal correction to Gibbs Free Energy 0.402179 Eh
Sum of electronic and zero-point Energies -1842.341103 Eh
Sum of electronic and thermal Energies -1842.305736 Eh
Sum of electronic and thermal Enthalpies -1842.304792 Eh
Sum of electronic and thermal Free Energies -1842.410350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6967 3.1047 2.1921 10.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9098 -229.3532 -208.2451 7.9315 -0.5879 6.0224

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