GENERAL INFO

Title: /pKa_prediction_attempts/cluster_C_6-311++G2d2p/deprotonated_fullsol Reac_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478709
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: -3998.41505314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2431.3774 -1134.6321 -2330.9847 3554.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-308061.4598 -67531.6818 -283232.8134 -143518.9461 -294954.3839 -137791.2430

JOB |

Energies

Energy Value Units
SCF Done: -3998.41505314 Eh
Zero-point correction 0.451838 Eh
Thermal correction to Energy 0.494686 Eh
Thermal correction to Enthalpy 0.495630 Eh
Thermal correction to Gibbs Free Energy 0.375105 Eh
Sum of electronic and zero-point Energies -3997.963215 Eh
Sum of electronic and thermal Energies -3997.920367 Eh
Sum of electronic and thermal Enthalpies -3997.919423 Eh
Sum of electronic and thermal Free Energies -3998.039949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2431.3774 -1134.6321 -2330.9847 3554.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-308061.4551 -67531.6814 -283232.8153 -143518.9447 -294954.3826 -137791.2433

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