GENERAL INFO

Title: /pKa_prediction_attempts/cluster_A_6-311++G2d2p/protonated_gas PROT-Reac_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478678
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H37MgO22P3K
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: -3 1

JOB |

Energies

Energy Value Units
SCF Done: -3998.39538478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1059.2233 -565.6361 -1154.5283 1665.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-78242.1486 -22622.4245 -92922.5612 -41583.1217 -84892.2168 -45257.0942

JOB |

Energies

Energy Value Units
SCF Done: -3998.39538478 Eh
Zero-point correction 0.465866 Eh
Thermal correction to Energy 0.508016 Eh
Thermal correction to Enthalpy 0.508960 Eh
Thermal correction to Gibbs Free Energy 0.393033 Eh
Sum of electronic and zero-point Energies -3997.929519 Eh
Sum of electronic and thermal Energies -3997.887369 Eh
Sum of electronic and thermal Enthalpies -3997.886425 Eh
Sum of electronic and thermal Free Energies -3998.002352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1059.2232 -565.6361 -1154.5283 1665.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-78242.1476 -22622.4256 -92922.5619 -41583.1226 -84892.2166 -45257.0957

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