GENERAL INFO

Title: /cluster_B/deprotonated Reac-from-TS1-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451299
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: -2931.95902915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.5714 20.2533 -1.0639 26.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.8552 -413.8600 -366.0995 -116.2568 88.6522 21.6498

JOB |

Energies

Energy Value Units
SCF Done: -2931.95902915 Eh
Zero-point correction 0.255823 Eh
Thermal correction to Energy 0.289103 Eh
Thermal correction to Enthalpy 0.290047 Eh
Thermal correction to Gibbs Free Energy 0.187259 Eh
Sum of electronic and zero-point Energies -2931.703206 Eh
Sum of electronic and thermal Energies -2931.669926 Eh
Sum of electronic and thermal Enthalpies -2931.668982 Eh
Sum of electronic and thermal Free Energies -2931.771770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.5714 20.2533 -1.0639 26.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.8552 -413.8600 -366.0995 -116.2568 88.6522 21.6498

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