GENERAL INFO

Title: /pKa_prediction_attempts/cluster_B_6-311++G2d2p/deprotonated_gas_SPT Reac_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478701
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H36MgO22P3K
Calculation type: Single point Structure
Method(s): UB3LYP
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: -3997.55242502 Eh
Zero-point correction 0.450488 Eh
Thermal correction to Energy 0.493831 Eh
Thermal correction to Enthalpy 0.494775 Eh
Thermal correction to Gibbs Free Energy 0.372535 Eh
Sum of electronic and zero-point Energies -3997.101937 Eh
Sum of electronic and thermal Energies -3997.058594 Eh
Sum of electronic and thermal Enthalpies -3997.057650 Eh
Sum of electronic and thermal Free Energies -3997.179890 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2004.4051 -2544.3029 -2341.3621 3996.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-209732.0995 -337450.8629 -286152.7890 -265482.9595 -244377.5619 -310103.1762

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