GENERAL INFO

Title: /NMR_IR/IR/BP86/Carbonate_Water Carbonate_Water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8509
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 38 Al 1 N 1 O 8
Calculation type: Geometry optimization Minimum
Method(s): RBP86
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -2103.93757379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7494 4.0595 1.0848 4.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2610 -138.4258 -218.3461 2.9015 18.8156 6.2439

JOB |

Energies

Energy Value Units
SCF Done: -2103.93757379 Eh
Zero-point correction 0.622739 Eh
Thermal correction to Energy 0.665114 Eh
Thermal correction to Enthalpy 0.666058 Eh
Thermal correction to Gibbs Free Energy 0.548926 Eh
Sum of electronic and zero-point Energies -2103.314835 Eh
Sum of electronic and thermal Energies -2103.272460 Eh
Sum of electronic and thermal Enthalpies -2103.271515 Eh
Sum of electronic and thermal Free Energies -2103.388648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7494 4.0595 1.0848 4.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2611 -138.4259 -218.3461 2.9016 18.8156 6.2438

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