GENERAL INFO

Title: /cluster_B/protonated PROT-TS1_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451293
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H19MgO19P3
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: -4 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: -2932.50916682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2028.8921 -2572.4750 -2364.7872 4040.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-214597.1003 -344716.3015 -291411.3412 -271663.2335 -249680.7500 -316602.3479

JOB |

Energies

Energy Value Units
SCF Done: -2932.50916682 Eh
Zero-point correction 0.268662 Eh
Thermal correction to Energy 0.301038 Eh
Thermal correction to Enthalpy 0.301982 Eh
Thermal correction to Gibbs Free Energy 0.204364 Eh
Sum of electronic and zero-point Energies -2932.240504 Eh
Sum of electronic and thermal Energies -2932.208129 Eh
Sum of electronic and thermal Enthalpies -2932.207185 Eh
Sum of electronic and thermal Free Energies -2932.304803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2028.8921 -2572.4750 -2364.7872 4040.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-214597.1002 -344716.3025 -291411.3406 -271663.2339 -249680.7497 -316602.3481

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