GENERAL INFO

Title: /deprotonation_of_I1_with_Cs2CO3_as_base CO32-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330574
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: CO3
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: -2 1

Full point group
Full point group C2V NOp 4

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: -263.947482271 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6788 -40.4159 -40.4144 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -263.947482271 Eh
Zero-point correction 0.014013 Eh
Thermal correction to Energy 0.017196 Eh
Thermal correction to Enthalpy 0.018140 Eh
Thermal correction to Gibbs Free Energy -0.010878 Eh
Sum of electronic and zero-point Energies -263.933470 Eh
Sum of electronic and thermal Energies -263.930286 Eh
Sum of electronic and thermal Enthalpies -263.929342 Eh
Sum of electronic and thermal Free Energies -263.958360 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6788 -40.4159 -40.4144 -0.0000 -0.0000 -0.0000

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