GENERAL INFO

Title: /cluster_A_6-311++G2d2p/protonated PROT-Int1_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471821
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: -3998.72567339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1060.0329 -542.2312 -1168.1644 1668.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-78320.6727 -20766.0503 -95052.2736 -39878.3642 -85968.1157 -43888.6545

JOB |

Energies

Energy Value Units
SCF Done: -3998.72567339 Eh
Zero-point correction 0.466295 Eh
Thermal correction to Energy 0.508591 Eh
Thermal correction to Enthalpy 0.509535 Eh
Thermal correction to Gibbs Free Energy 0.392338 Eh
Sum of electronic and zero-point Energies -3998.259378 Eh
Sum of electronic and thermal Energies -3998.217083 Eh
Sum of electronic and thermal Enthalpies -3998.216138 Eh
Sum of electronic and thermal Free Energies -3998.333335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1060.0329 -542.2312 -1168.1644 1668.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-78320.6726 -20766.0499 -95052.2701 -39878.3638 -85968.1141 -43888.6533

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