GENERAL INFO

Title: /cluster_C/deprotonated Int2-from-TS3-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451318
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H18MgO19P3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 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: -2931.93582450 Eh
Zero-point correction 0.257201 Eh
Thermal correction to Energy 0.289567 Eh
Thermal correction to Enthalpy 0.290512 Eh
Thermal correction to Gibbs Free Energy 0.189159 Eh
Sum of electronic and zero-point Energies -2931.678624 Eh
Sum of electronic and thermal Energies -2931.646257 Eh
Sum of electronic and thermal Enthalpies -2931.645313 Eh
Sum of electronic and thermal Free Energies -2931.746665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.1007 -18.9714 5.7958 32.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.4268 -525.7452 -400.1643 141.4363 54.4334 -144.8901

JOB |

Energies

Energy Value Units
SCF Done: -2931.93582450 Eh
Zero-point correction 0.257201 Eh
Thermal correction to Energy 0.289567 Eh
Thermal correction to Enthalpy 0.290512 Eh
Thermal correction to Gibbs Free Energy 0.189159 Eh
Sum of electronic and zero-point Energies -2931.678624 Eh
Sum of electronic and thermal Energies -2931.646257 Eh
Sum of electronic and thermal Enthalpies -2931.645313 Eh
Sum of electronic and thermal Free Energies -2931.746665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.1007 -18.9714 5.7958 32.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.4268 -525.7451 -400.1644 141.4363 54.4334 -144.8901

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