GENERAL INFO

Title: /pKa_prediction_attempts/cluster_A_6-311++G2d2p/deprotonated_gas Reac_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478680
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: -3997.59511839 Eh
Zero-point correction 0.451815 Eh
Thermal correction to Energy 0.494847 Eh
Thermal correction to Enthalpy 0.495791 Eh
Thermal correction to Gibbs Free Energy 0.374931 Eh
Sum of electronic and zero-point Energies -3997.162744 Eh
Sum of electronic and thermal Energies -3997.119712 Eh
Sum of electronic and thermal Enthalpies -3997.118768 Eh
Sum of electronic and thermal Free Energies -3997.239628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1394.5340 -752.1208 -1526.8657 2200.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-101702.1834 -29940.9889 -121841.6047 -54626.4631 -110910.2568 -59749.2399

Report data Creative Commons License
This HTML file Creative Commons License