GENERAL INFO

Title: /cluster_C_6-311++G2d2p/protonated PROT-Reac_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471834
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: -3998.76445997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1837.8734 -828.9942 -1736.9699 2661.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-234780.1385 -48033.1245 -209790.1484 -105751.9979 -221529.8623 -100006.6924

JOB |

Energies

Energy Value Units
SCF Done: -3998.76445997 Eh
Zero-point correction 0.465887 Eh
Thermal correction to Energy 0.508220 Eh
Thermal correction to Enthalpy 0.509164 Eh
Thermal correction to Gibbs Free Energy 0.392950 Eh
Sum of electronic and zero-point Energies -3998.298573 Eh
Sum of electronic and thermal Energies -3998.256240 Eh
Sum of electronic and thermal Enthalpies -3998.255296 Eh
Sum of electronic and thermal Free Energies -3998.371510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1837.8734 -828.9942 -1736.9699 2661.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-234780.1387 -48033.1253 -209790.1499 -105751.9988 -221529.8632 -100006.6936

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