GENERAL INFO

Title: /pKa_prediction_attempts/cluster_C_6-311++G2d2p/deprotonated_gas Reac_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478704
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H36MgO22P3K
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: -4 1

JOB |

Energies

Energy Value Units
SCF Done: -3997.62106958 Eh
Zero-point correction 0.451631 Eh
Thermal correction to Energy 0.492910 Eh
Thermal correction to Enthalpy 0.493854 Eh
Thermal correction to Gibbs Free Energy 0.377602 Eh
Sum of electronic and zero-point Energies -3997.169757 Eh
Sum of electronic and thermal Energies -3997.128478 Eh
Sum of electronic and thermal Enthalpies -3997.127534 Eh
Sum of electronic and thermal Free Energies -3997.243786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2433.8683 -1131.6837 -2321.0896 3548.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-308765.9675 -67207.6155 -280940.8963 -143274.4695 -294009.1914 -136822.4625

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