GENERAL INFO

Title: /cluster_A/protonated PROT-Reac_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451283
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H19MgO19P3
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: -4 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: -2932.56480732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1405.5051 -757.8047 -1549.9892 2225.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-103104.2389 -30221.5467 -125383.9447 -55423.1779 -113385.9147 -61087.4269

JOB |

Energies

Energy Value Units
SCF Done: -2932.56480732 Eh
Zero-point correction 0.268372 Eh
Thermal correction to Energy 0.300757 Eh
Thermal correction to Enthalpy 0.301701 Eh
Thermal correction to Gibbs Free Energy 0.203180 Eh
Sum of electronic and zero-point Energies -2932.296435 Eh
Sum of electronic and thermal Energies -2932.264051 Eh
Sum of electronic and thermal Enthalpies -2932.263106 Eh
Sum of electronic and thermal Free Energies -2932.361628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1405.5051 -757.8048 -1549.9892 2225.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-103104.2371 -30221.5472 -125383.9455 -55423.1779 -113385.9141 -61087.4276

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