GENERAL INFO

Title: /cluster_C_6-311++G2d2p/deprotonated TS1_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471838
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H36MgO22P3K
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: -3998.16782694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2436.3076 -1133.1877 -2318.8516 3549.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-309372.7034 -67349.3369 -280307.2745 -143599.2040 -293987.7144 -136900.2842

JOB |

Energies

Energy Value Units
SCF Done: -3998.16782694 Eh
Zero-point correction 0.451512 Eh
Thermal correction to Energy 0.494167 Eh
Thermal correction to Enthalpy 0.495111 Eh
Thermal correction to Gibbs Free Energy 0.375981 Eh
Sum of electronic and zero-point Energies -3997.716315 Eh
Sum of electronic and thermal Energies -3997.673660 Eh
Sum of electronic and thermal Enthalpies -3997.672716 Eh
Sum of electronic and thermal Free Energies -3997.791846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2436.3076 -1133.1877 -2318.8516 3549.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-309372.7045 -67349.3374 -280307.2739 -143599.2048 -293987.7147 -136900.2846

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