GENERAL INFO

Title: /cluster_B_6-311++G2d2p/deprotonated TS1_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471832
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: -3998.17201977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2009.4364 -2566.9969 -2390.0797 4042.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-210646.1558 -343429.8424 -297731.4807 -268527.6697 -249866.2949 -319352.4701

JOB |

Energies

Energy Value Units
SCF Done: -3998.17201977 Eh
Zero-point correction 0.450298 Eh
Thermal correction to Energy 0.493343 Eh
Thermal correction to Enthalpy 0.494287 Eh
Thermal correction to Gibbs Free Energy 0.373367 Eh
Sum of electronic and zero-point Energies -3997.721722 Eh
Sum of electronic and thermal Energies -3997.678677 Eh
Sum of electronic and thermal Enthalpies -3997.677733 Eh
Sum of electronic and thermal Free Energies -3997.798653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2009.4363 -2566.9969 -2390.0797 4042.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-210646.1525 -343429.8449 -297731.4795 -268527.6687 -249866.2925 -319352.4706

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