GENERAL INFO

Title: /pKa_prediction_attempts/cluster_A_6-311++G2d2p/protonated_gas_SPTOPT PROT-Reac_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478688
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: -3998.39535922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1059.2265 -565.6297 -1154.5280 1665.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-78242.6360 -22621.8933 -92922.5026 -41582.7854 -84892.4855 -45256.5725

JOB |

Energies

Energy Value Units
SCF Done: -3998.39535922 Eh
Zero-point correction 0.465864 Eh
Thermal correction to Energy 0.508015 Eh
Thermal correction to Enthalpy 0.508959 Eh
Thermal correction to Gibbs Free Energy 0.393032 Eh
Sum of electronic and zero-point Energies -3997.929495 Eh
Sum of electronic and thermal Energies -3997.887344 Eh
Sum of electronic and thermal Enthalpies -3997.886400 Eh
Sum of electronic and thermal Free Energies -3998.002328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1059.2265 -565.6297 -1154.5280 1665.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-78242.6356 -22621.8941 -92922.5022 -41582.7861 -84892.4851 -45256.5733

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