GENERAL INFO

Title: /cluster_C/deprotonated Int1-from-TS1-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451331
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: -2931.93172004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.5362 -15.1206 6.6260 28.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.8868 -513.1813 -394.9124 135.0859 59.2072 -129.4641

JOB |

Energies

Energy Value Units
SCF Done: -2931.93172004 Eh
Zero-point correction 0.255388 Eh
Thermal correction to Energy 0.288303 Eh
Thermal correction to Enthalpy 0.289247 Eh
Thermal correction to Gibbs Free Energy 0.187461 Eh
Sum of electronic and zero-point Energies -2931.676333 Eh
Sum of electronic and thermal Energies -2931.643417 Eh
Sum of electronic and thermal Enthalpies -2931.642473 Eh
Sum of electronic and thermal Free Energies -2931.744259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.5362 -15.1206 6.6260 28.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.8868 -513.1813 -394.9123 135.0859 59.2072 -129.4641

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