GENERAL INFO

Title: /cluster_A_6-311++G2d2p/deprotonated Reac_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471825
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: -3998.21736507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1393.6827 -749.5456 -1519.6828 2193.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-101550.6915 -29691.5635 -120625.2508 -54406.1340 -110328.7507 -59222.9301

JOB |

Energies

Energy Value Units
SCF Done: -3998.21736507 Eh
Zero-point correction 0.451925 Eh
Thermal correction to Energy 0.494766 Eh
Thermal correction to Enthalpy 0.495711 Eh
Thermal correction to Gibbs Free Energy 0.376474 Eh
Sum of electronic and zero-point Energies -3997.765440 Eh
Sum of electronic and thermal Energies -3997.722599 Eh
Sum of electronic and thermal Enthalpies -3997.721655 Eh
Sum of electronic and thermal Free Energies -3997.840891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1393.6827 -749.5456 -1519.6828 2193.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-101550.6911 -29691.5629 -120625.2512 -54406.1332 -110328.7506 -59222.9295

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