GENERAL INFO

Title: /pKa_prediction_attempts/cluster_C_6-311++G2d2p/protonated_gas_SPTOPT PROT-Reac_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478711
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: -3998.38029244 Eh
Zero-point correction 0.465571 Eh
Thermal correction to Energy 0.507377 Eh
Thermal correction to Enthalpy 0.508322 Eh
Thermal correction to Gibbs Free Energy 0.392674 Eh
Sum of electronic and zero-point Energies -3997.914722 Eh
Sum of electronic and thermal Energies -3997.872915 Eh
Sum of electronic and thermal Enthalpies -3997.871971 Eh
Sum of electronic and thermal Free Energies -3997.987619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1835.2126 -826.7757 -1737.2323 2658.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-234110.5012 -47802.4960 -209872.6859 -105302.6137 -221251.9045 -99741.5293

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