GENERAL INFO

Title: /cluster_B_6-311++G2d2p/protonated PROT-Reac_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471828
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H37MgO22P3K
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: -3 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: -3998.77107815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1522.1184 -1916.9136 -1790.7466 3032.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-161163.7325 -255370.9715 -222911.5368 -202489.0019 -189081.3238 -238193.2152

JOB |

Energies

Energy Value Units
SCF Done: -3998.77107815 Eh
Zero-point correction 0.464132 Eh
Thermal correction to Energy 0.506929 Eh
Thermal correction to Enthalpy 0.507873 Eh
Thermal correction to Gibbs Free Energy 0.389855 Eh
Sum of electronic and zero-point Energies -3998.306946 Eh
Sum of electronic and thermal Energies -3998.264149 Eh
Sum of electronic and thermal Enthalpies -3998.263205 Eh
Sum of electronic and thermal Free Energies -3998.381223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1522.1184 -1916.9136 -1790.7466 3032.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-161163.7328 -255370.9721 -222911.5400 -202489.0023 -189081.3253 -238193.2171

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