GENERAL INFO

Title: /Rh2(OAc)4_system TS1_Ph
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315455
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C11H10N2O2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

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Energies

Energy Value Units
SCF Done: -685.102639042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0250 -2.0286 -0.5623 4.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1021 -85.5941 -77.6772 7.6323 2.5494 -1.2149

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Energies

Energy Value Units
SCF Done: -685.102639042 Eh
Zero-point correction 0.191479 Eh
Thermal correction to Energy 0.204889 Eh
Thermal correction to Enthalpy 0.205833 Eh
Thermal correction to Gibbs Free Energy 0.148952 Eh
Sum of electronic and zero-point Energies -684.911160 Eh
Sum of electronic and thermal Energies -684.897750 Eh
Sum of electronic and thermal Enthalpies -684.896806 Eh
Sum of electronic and thermal Free Energies -684.953687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0250 -2.0286 -0.5623 4.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1021 -85.5940 -77.6772 7.6322 2.5494 -1.2149

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