GENERAL INFO

Title: /Extra_Calculations/Dimer/Carbonate_2 Carbonate_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8236
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 58 H 66 Al 2 N 2 O 10
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -3596.90848808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7358 -2.1958 -7.3675 7.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.5979 -379.9363 -499.3618 -6.9265 31.9386 -19.6674

JOB |

Energies

Energy Value Units
SCF Done: -3596.90848808 Eh
Zero-point correction 1.146461 Eh
Thermal correction to Energy 1.215289 Eh
Thermal correction to Enthalpy 1.216233 Eh
Thermal correction to Gibbs Free Energy 1.045893 Eh
Sum of electronic and zero-point Energies -3595.762027 Eh
Sum of electronic and thermal Energies -3595.693199 Eh
Sum of electronic and thermal Enthalpies -3595.692255 Eh
Sum of electronic and thermal Free Energies -3595.862596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7358 -2.1958 -7.3675 7.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.5977 -379.9361 -499.3615 -6.9264 31.9386 -19.6674

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