GENERAL INFO

Title: /cluster_C/deprotonated TS2_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451326
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H18MgO19P3
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: -5 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: -2931.93170033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3053.8406 -1404.8760 -2878.8869 4425.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-388668.3643 -82689.3456 -345491.0924 -178522.8580 -366011.9835 -168543.7334

JOB |

Energies

Energy Value Units
SCF Done: -2931.93170033 Eh
Zero-point correction 0.255270 Eh
Thermal correction to Energy 0.287352 Eh
Thermal correction to Enthalpy 0.288296 Eh
Thermal correction to Gibbs Free Energy 0.188763 Eh
Sum of electronic and zero-point Energies -2931.676430 Eh
Sum of electronic and thermal Energies -2931.644348 Eh
Sum of electronic and thermal Enthalpies -2931.643404 Eh
Sum of electronic and thermal Free Energies -2931.742937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3053.8407 -1404.8760 -2878.8869 4425.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-388668.3690 -82689.3452 -345491.0942 -178522.8586 -366011.9866 -168543.7335

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