GENERAL INFO

Title: /cluster_C/deprotonated Int1-from-TS2-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451316
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: -2931.93170985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.8882 -17.5160 7.9745 30.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.6451 -519.6915 -391.7603 136.4472 54.9438 -130.1920

JOB |

Energies

Energy Value Units
SCF Done: -2931.93170985 Eh
Zero-point correction 0.255391 Eh
Thermal correction to Energy 0.288290 Eh
Thermal correction to Enthalpy 0.289235 Eh
Thermal correction to Gibbs Free Energy 0.187195 Eh
Sum of electronic and zero-point Energies -2931.676319 Eh
Sum of electronic and thermal Energies -2931.643419 Eh
Sum of electronic and thermal Enthalpies -2931.642475 Eh
Sum of electronic and thermal Free Energies -2931.744515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.8882 -17.5160 7.9745 30.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.6451 -519.6915 -391.7603 136.4472 54.9438 -130.1920

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