GENERAL INFO

Title: /pKa_prediction_attempts/cluster_A_6-311++G2d2p/deprotonated_gas_SPT Reac_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478689
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: -3997.53174560 Eh
Zero-point correction 0.450400 Eh
Thermal correction to Energy 0.491851 Eh
Thermal correction to Enthalpy 0.492796 Eh
Thermal correction to Gibbs Free Energy 0.377643 Eh
Sum of electronic and zero-point Energies -3997.081345 Eh
Sum of electronic and thermal Energies -3997.039894 Eh
Sum of electronic and thermal Enthalpies -3997.038950 Eh
Sum of electronic and thermal Free Energies -3997.154103 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1403.2861 -774.8449 -1556.6595 2234.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-102981.9818 -31838.5349 -126821.3632 -56555.8844 -113679.3240 -62859.0220

Report data Creative Commons License
This HTML file Creative Commons License