GENERAL INFO

Title: /cluster_C/deprotonated Reag_ener_opt_freq_part2_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451323
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: -2931.96608662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3049.8252 -1415.2215 -2890.8103 4434.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-387654.0394 -83836.3894 -348396.4840 -179626.2867 -367048.2148 -170452.7965

JOB |

Energies

Energy Value Units
SCF Done: -2931.96608662 Eh
Zero-point correction 0.256490 Eh
Thermal correction to Energy 0.289077 Eh
Thermal correction to Enthalpy 0.290021 Eh
Thermal correction to Gibbs Free Energy 0.189507 Eh
Sum of electronic and zero-point Energies -2931.709596 Eh
Sum of electronic and thermal Energies -2931.677010 Eh
Sum of electronic and thermal Enthalpies -2931.676066 Eh
Sum of electronic and thermal Free Energies -2931.776580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3049.8252 -1415.2214 -2890.8104 4434.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-387654.0403 -83836.3859 -348396.4869 -179626.2831 -367048.2166 -170452.7938

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