GENERAL INFO

Title: /pKa_prediction_attempts/cluster_B_6-311++G2d2p/deprotonated_fullsol Reac_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478697
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H36MgO22P3K
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3998.41834828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2002.1517 -2540.7812 -2394.7731 4024.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-209134.4277 -336411.8424 -298866.2904 -264844.1304 -249444.6229 -316676.9387

JOB |

Energies

Energy Value Units
SCF Done: -3998.41834828 Eh
Zero-point correction 0.451401 Eh
Thermal correction to Energy 0.494314 Eh
Thermal correction to Enthalpy 0.495258 Eh
Thermal correction to Gibbs Free Energy 0.375689 Eh
Sum of electronic and zero-point Energies -3997.966947 Eh
Sum of electronic and thermal Energies -3997.924034 Eh
Sum of electronic and thermal Enthalpies -3997.923090 Eh
Sum of electronic and thermal Free Energies -3998.042659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2002.1516 -2540.7811 -2394.7731 4024.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-209134.4252 -336411.8369 -298866.2874 -264844.1267 -249444.6203 -316676.9345

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