GENERAL INFO

Title: /cluster_C_6-311++G2d2p/protonated PROT-Int1_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471833
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: -3998.72497847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1841.4796 -826.5904 -1726.1366 2655.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-235694.2230 -47784.6461 -207157.0747 -105646.5922 -220562.2115 -99123.9376

JOB |

Energies

Energy Value Units
SCF Done: -3998.72497847 Eh
Zero-point correction 0.466647 Eh
Thermal correction to Energy 0.508559 Eh
Thermal correction to Enthalpy 0.509503 Eh
Thermal correction to Gibbs Free Energy 0.394620 Eh
Sum of electronic and zero-point Energies -3998.258332 Eh
Sum of electronic and thermal Energies -3998.216420 Eh
Sum of electronic and thermal Enthalpies -3998.215475 Eh
Sum of electronic and thermal Free Energies -3998.330359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1841.4796 -826.5904 -1726.1366 2655.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-235694.2218 -47784.6472 -207157.0817 -105646.5931 -220562.2145 -99123.9405

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