GENERAL INFO

Title: /cluster_B/deprotonated TS1_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451301
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: -2931.92218194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2511.1029 -3209.2613 -2968.4522 5041.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-263021.4081 -429215.4324 -367279.1227 -335649.9316 -310287.8960 -396647.9064

JOB |

Energies

Energy Value Units
SCF Done: -2931.92218194 Eh
Zero-point correction 0.254997 Eh
Thermal correction to Energy 0.288192 Eh
Thermal correction to Enthalpy 0.289136 Eh
Thermal correction to Gibbs Free Energy 0.186510 Eh
Sum of electronic and zero-point Energies -2931.667185 Eh
Sum of electronic and thermal Energies -2931.633990 Eh
Sum of electronic and thermal Enthalpies -2931.633046 Eh
Sum of electronic and thermal Free Energies -2931.735672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2511.1029 -3209.2613 -2968.4522 5041.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-263021.4098 -429215.4343 -367279.1215 -335649.9335 -310287.8966 -396647.9066

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