GENERAL INFO

Title: /pKa_prediction_attempts/cluster_B_6-311++G2d2p/protonated_gas PROT-Reac_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478690
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: -3998.38925669 Eh
Zero-point correction 0.464662 Eh
Thermal correction to Energy 0.507503 Eh
Thermal correction to Enthalpy 0.508448 Eh
Thermal correction to Gibbs Free Energy 0.389603 Eh
Sum of electronic and zero-point Energies -3997.924595 Eh
Sum of electronic and thermal Energies -3997.881753 Eh
Sum of electronic and thermal Enthalpies -3997.880809 Eh
Sum of electronic and thermal Free Energies -3997.999654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1522.0819 -1917.0209 -1789.1042 3031.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-161170.4433 -255423.1975 -222533.5505 -202497.4720 -188912.3457 -237994.6368

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