GENERAL INFO

Title: /pKa_prediction_attempts/cluster_A_6-311++G2d2p/protonated_gas PROT-Reac_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478679
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: -3998.38646738 Eh
Zero-point correction 0.466167 Eh
Thermal correction to Energy 0.508519 Eh
Thermal correction to Enthalpy 0.509463 Eh
Thermal correction to Gibbs Free Energy 0.392506 Eh
Sum of electronic and zero-point Energies -3997.920301 Eh
Sum of electronic and thermal Energies -3997.877949 Eh
Sum of electronic and thermal Enthalpies -3997.877004 Eh
Sum of electronic and thermal Free Energies -3997.993961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1060.9379 -565.1770 -1151.8914 1664.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-78489.3738 -22572.9007 -92477.0505 -41617.5051 -84832.9054 -45114.8316

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