GENERAL INFO

Title: /cluster_B/deprotonated Reac_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451300
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: -2931.95903166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2507.4423 -3199.3556 -2973.5295 5036.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-262259.6691 -426607.0808 -368531.8271 -334136.7491 -310369.5950 -396105.5418

JOB |

Energies

Energy Value Units
SCF Done: -2931.95903166 Eh
Zero-point correction 0.255823 Eh
Thermal correction to Energy 0.289103 Eh
Thermal correction to Enthalpy 0.290048 Eh
Thermal correction to Gibbs Free Energy 0.187262 Eh
Sum of electronic and zero-point Energies -2931.703208 Eh
Sum of electronic and thermal Energies -2931.669928 Eh
Sum of electronic and thermal Enthalpies -2931.668984 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
-2507.4423 -3199.3556 -2973.5295 5036.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-262259.6694 -426607.0812 -368531.8257 -334136.7494 -310369.5946 -396105.5412

Report data Creative Commons License
This HTML file Creative Commons License