GENERAL INFO

Title: /cluster_A_6-311++G2d2p/protonated PROT-TS1_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471823
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: -3998.70797231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1061.1274 -553.7885 -1157.8660 1665.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-78504.6249 -21675.7479 -93393.2877 -40769.5421 -85297.7859 -44409.2670

JOB |

Energies

Energy Value Units
SCF Done: -3998.70797231 Eh
Zero-point correction 0.464880 Eh
Thermal correction to Energy 0.506956 Eh
Thermal correction to Enthalpy 0.507900 Eh
Thermal correction to Gibbs Free Energy 0.391915 Eh
Sum of electronic and zero-point Energies -3998.243092 Eh
Sum of electronic and thermal Energies -3998.201016 Eh
Sum of electronic and thermal Enthalpies -3998.200072 Eh
Sum of electronic and thermal Free Energies -3998.316057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1061.1274 -553.7885 -1157.8660 1665.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-78504.6257 -21675.7482 -93393.2878 -40769.5426 -85297.7864 -44409.2674

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