GENERAL INFO

Title: /cluster_A_6-311++G2d2p/protonated PROT-Reac_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471822
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: -3998.76689663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1061.3380 -564.9236 -1150.5469 1664.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-78530.8547 -22531.0325 -92233.2623 -41610.3032 -84767.3746 -45030.4536

JOB |

Energies

Energy Value Units
SCF Done: -3998.76689663 Eh
Zero-point correction 0.465339 Eh
Thermal correction to Energy 0.507679 Eh
Thermal correction to Enthalpy 0.508624 Eh
Thermal correction to Gibbs Free Energy 0.392222 Eh
Sum of electronic and zero-point Energies -3998.301557 Eh
Sum of electronic and thermal Energies -3998.259217 Eh
Sum of electronic and thermal Enthalpies -3998.258273 Eh
Sum of electronic and thermal Free Energies -3998.374675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1061.3380 -564.9236 -1150.5469 1664.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-78530.8542 -22531.0330 -92233.2628 -41610.3036 -84767.3745 -45030.4542

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