GENERAL INFO

Title: /cluster_C/protonated PROT-TS1_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451312
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H19MgO19P3
Calculation type: Geometry optimization TS
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: -2932.51379148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2458.0032 -1108.8167 -2293.1460 3539.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-314745.4381 -64305.5405 -274068.6319 -141866.4958 -293356.2879 -132410.4855

JOB |

Energies

Energy Value Units
SCF Done: -2932.51379148 Eh
Zero-point correction 0.268843 Eh
Thermal correction to Energy 0.301236 Eh
Thermal correction to Enthalpy 0.302180 Eh
Thermal correction to Gibbs Free Energy 0.203890 Eh
Sum of electronic and zero-point Energies -2932.244949 Eh
Sum of electronic and thermal Energies -2932.212555 Eh
Sum of electronic and thermal Enthalpies -2932.211611 Eh
Sum of electronic and thermal Free Energies -2932.309901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2458.0032 -1108.8167 -2293.1460 3539.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-314745.4368 -64305.5403 -274068.6306 -141866.4954 -293356.2866 -132410.4850

Report data Creative Commons License
This HTML file Creative Commons License