GENERAL INFO

Title: /cluster_A/deprotonated Reac-from-TS1-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451275
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: -2931.97094746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1740.4297 -938.7476 -1917.3033 2754.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-126493.7079 -37154.4795 -153469.1136 -68020.8983 -139024.4759 -74888.5062

JOB |

Energies

Energy Value Units
SCF Done: -2931.97094746 Eh
Zero-point correction 0.255535 Eh
Thermal correction to Energy 0.288763 Eh
Thermal correction to Enthalpy 0.289707 Eh
Thermal correction to Gibbs Free Energy 0.187311 Eh
Sum of electronic and zero-point Energies -2931.715413 Eh
Sum of electronic and thermal Energies -2931.682185 Eh
Sum of electronic and thermal Enthalpies -2931.681240 Eh
Sum of electronic and thermal Free Energies -2931.783636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1740.4297 -938.7477 -1917.3033 2754.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-126493.7072 -37154.4807 -153469.1133 -68020.8994 -139024.4754 -74888.5074

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