GENERAL INFO

Title: /cluster_B_6-311++G2d2p/protonated PROT-TS1_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471829
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H37MgO22P3K
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: -3 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: -3998.69788263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1531.3831 -1928.3361 -1781.3355 3039.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-163144.6930 -258413.1104 -220578.3628 -204943.2594 -189216.4943 -238350.5650

JOB |

Energies

Energy Value Units
SCF Done: -3998.69788263 Eh
Zero-point correction 0.462703 Eh
Thermal correction to Energy 0.505929 Eh
Thermal correction to Enthalpy 0.506873 Eh
Thermal correction to Gibbs Free Energy 0.387113 Eh
Sum of electronic and zero-point Energies -3998.235180 Eh
Sum of electronic and thermal Energies -3998.191954 Eh
Sum of electronic and thermal Enthalpies -3998.191010 Eh
Sum of electronic and thermal Free Energies -3998.310770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1531.3831 -1928.3361 -1781.3355 3039.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-163144.6927 -258413.1090 -220578.3633 -204943.2586 -189216.4943 -238350.5646

Report data Creative Commons License
This HTML file Creative Commons License