GENERAL INFO

Title: /cluster_A_6-311++G2d2p/deprotonated Prod_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471824
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: -3998.19302359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1395.3420 -727.4051 -1541.3650 2202.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-101796.4514 -27952.7853 -124088.6421 -52848.4918 -112063.2976 -58293.5113

JOB |

Energies

Energy Value Units
SCF Done: -3998.19302359 Eh
Zero-point correction 0.453340 Eh
Thermal correction to Energy 0.495765 Eh
Thermal correction to Enthalpy 0.496709 Eh
Thermal correction to Gibbs Free Energy 0.378806 Eh
Sum of electronic and zero-point Energies -3997.739684 Eh
Sum of electronic and thermal Energies -3997.697259 Eh
Sum of electronic and thermal Enthalpies -3997.696315 Eh
Sum of electronic and thermal Free Energies -3997.814217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1395.3420 -727.4051 -1541.3650 2202.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-101796.4517 -27952.7851 -124088.6439 -52848.4916 -112063.2985 -58293.5114

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