GENERAL INFO

Title: /cluster_C/deprotonated TS3_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451328
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: -2931.93305124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3051.0681 -1404.4482 -2879.4854 4424.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-387959.6727 -82641.6709 -345628.9078 -178300.6847 -365752.8685 -168534.0644

JOB |

Energies

Energy Value Units
SCF Done: -2931.93305124 Eh
Zero-point correction 0.253722 Eh
Thermal correction to Energy 0.285603 Eh
Thermal correction to Enthalpy 0.286547 Eh
Thermal correction to Gibbs Free Energy 0.187153 Eh
Sum of electronic and zero-point Energies -2931.679329 Eh
Sum of electronic and thermal Energies -2931.647448 Eh
Sum of electronic and thermal Enthalpies -2931.646504 Eh
Sum of electronic and thermal Free Energies -2931.745898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3051.0681 -1404.4482 -2879.4854 4424.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-387959.6715 -82641.6710 -345628.9076 -178300.6844 -365752.8678 -168534.0644

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