GENERAL INFO

Title: /cluster_B_6-311++G2d2p/deprotonated Reac_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471831
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: -3998.21951274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2000.1835 -2544.4791 -2387.9771 4022.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-208759.7013 -337426.2454 -297182.3930 -264971.1063 -248497.5418 -316237.3083

JOB |

Energies

Energy Value Units
SCF Done: -3998.21951274 Eh
Zero-point correction 0.451049 Eh
Thermal correction to Energy 0.494235 Eh
Thermal correction to Enthalpy 0.495179 Eh
Thermal correction to Gibbs Free Energy 0.374354 Eh
Sum of electronic and zero-point Energies -3997.768464 Eh
Sum of electronic and thermal Energies -3997.725278 Eh
Sum of electronic and thermal Enthalpies -3997.724334 Eh
Sum of electronic and thermal Free Energies -3997.845159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2000.1836 -2544.4791 -2387.9771 4022.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-208759.7051 -337426.2495 -297182.3934 -264971.1103 -248497.5442 -316237.3105

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