GENERAL INFO

Title: /pKa_prediction_attempts/cluster_C_6-311++G2d2p/protonated_gas PROT-Reac_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478702
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H37MgO22P3K
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -3 1

JOB |

Energies

Energy Value Units
SCF Done: -3998.38971791 Eh
Zero-point correction 0.466626 Eh
Thermal correction to Energy 0.509023 Eh
Thermal correction to Enthalpy 0.509967 Eh
Thermal correction to Gibbs Free Energy 0.392646 Eh
Sum of electronic and zero-point Energies -3997.923092 Eh
Sum of electronic and thermal Energies -3997.880695 Eh
Sum of electronic and thermal Enthalpies -3997.879751 Eh
Sum of electronic and thermal Free Energies -3997.997072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1837.7780 -829.4725 -1736.0348 2660.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-234778.2612 -48106.9094 -209591.0436 -105801.0160 -221405.7414 -100002.9262

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