GENERAL INFO

Title: /cluster_C_6-311++G2d2p/protonated PROT-TS1_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471835
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H37MgO22P3K
Calculation type: Geometry optimization TS
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: -3998.71627004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1841.9471 -829.5351 -1728.2426 2658.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-235818.4971 -48104.5910 -207671.0628 -106052.7307 -220906.7749 -99571.7459

JOB |

Energies

Energy Value Units
SCF Done: -3998.71627004 Eh
Zero-point correction 0.465291 Eh
Thermal correction to Energy 0.507253 Eh
Thermal correction to Enthalpy 0.508198 Eh
Thermal correction to Gibbs Free Energy 0.393138 Eh
Sum of electronic and zero-point Energies -3998.250979 Eh
Sum of electronic and thermal Energies -3998.209017 Eh
Sum of electronic and thermal Enthalpies -3998.208072 Eh
Sum of electronic and thermal Free Energies -3998.323132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1841.9471 -829.5351 -1728.2426 2658.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-235818.4938 -48104.5911 -207671.0621 -106052.7301 -220906.7730 -99571.7459

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