GENERAL INFO

Title: /cluster_C/deprotonated TS1_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451324
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H18MgO19P3
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: -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: -2931.92440262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3054.1019 -1410.4704 -2881.8009 4429.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-388742.6747 -83307.9258 -346224.9094 -179258.5972 -366409.1034 -169381.4165

JOB |

Energies

Energy Value Units
SCF Done: -2931.92440262 Eh
Zero-point correction 0.255204 Eh
Thermal correction to Energy 0.287975 Eh
Thermal correction to Enthalpy 0.288919 Eh
Thermal correction to Gibbs Free Energy 0.187668 Eh
Sum of electronic and zero-point Energies -2931.669199 Eh
Sum of electronic and thermal Energies -2931.636428 Eh
Sum of electronic and thermal Enthalpies -2931.635484 Eh
Sum of electronic and thermal Free Energies -2931.736735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3054.1019 -1410.4704 -2881.8009 4429.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-388742.6739 -83307.9252 -346224.9106 -179258.5964 -366409.1036 -169381.4163

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