GENERAL INFO

Title: /cluster_B_6-311++G2d2p/deprotonated Prod_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471830
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H36MgO22P3K
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3998.17656125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2024.3259 -2572.2538 -2390.3802 4053.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-213794.9067 -344788.3090 -297781.4960 -271073.2493 -251731.2574 -319983.0025

JOB |

Energies

Energy Value Units
SCF Done: -3998.17656125 Eh
Zero-point correction 0.452502 Eh
Thermal correction to Energy 0.495380 Eh
Thermal correction to Enthalpy 0.496324 Eh
Thermal correction to Gibbs Free Energy 0.376020 Eh
Sum of electronic and zero-point Energies -3997.724060 Eh
Sum of electronic and thermal Energies -3997.681182 Eh
Sum of electronic and thermal Enthalpies -3997.680237 Eh
Sum of electronic and thermal Free Energies -3997.800541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2024.3259 -2572.2538 -2390.3802 4053.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-213794.9106 -344788.3108 -297781.4938 -271073.2525 -251731.2588 -319983.0021

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