GENERAL INFO

Title: /cluster_C/deprotonated Reag-from-TS1-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451321
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H18MgO19P3
Calculation type: Geometry optimization Minimum
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: -2931.96608591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.2431 -26.1134 -5.1518 38.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.7590 -468.3029 -430.5490 124.1002 65.3061 -108.1011

JOB |

Energies

Energy Value Units
SCF Done: -2931.96608591 Eh
Zero-point correction 0.256490 Eh
Thermal correction to Energy 0.289076 Eh
Thermal correction to Enthalpy 0.290020 Eh
Thermal correction to Gibbs Free Energy 0.189504 Eh
Sum of electronic and zero-point Energies -2931.709596 Eh
Sum of electronic and thermal Energies -2931.677010 Eh
Sum of electronic and thermal Enthalpies -2931.676065 Eh
Sum of electronic and thermal Free Energies -2931.776582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.2431 -26.1134 -5.1518 38.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.7590 -468.3029 -430.5491 124.1003 65.3061 -108.1011

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