GENERAL INFO

Title: /deprotonation_of_I1_with_Cs2CO3_as_base CO3H-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330572
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: CHO3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -264.479806152 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8971 -0.4247 0.0007 3.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3938 -34.5436 -24.1852 -0.6729 0.0017 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -264.479806152 Eh
Zero-point correction 0.026637 Eh
Thermal correction to Energy 0.030128 Eh
Thermal correction to Enthalpy 0.031072 Eh
Thermal correction to Gibbs Free Energy 0.000900 Eh
Sum of electronic and zero-point Energies -264.453169 Eh
Sum of electronic and thermal Energies -264.449679 Eh
Sum of electronic and thermal Enthalpies -264.448734 Eh
Sum of electronic and thermal Free Energies -264.478906 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8971 -0.4247 0.0007 3.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3938 -34.5436 -24.1852 -0.6729 0.0017 0.0000

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