GENERAL INFO

Title: /Cu/BS1/PCF3_3 TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68900
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C9H8BCuF9O3P
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -2035.70865295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3693 0.4817 -2.1426 2.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2539 -136.8016 -159.9406 -2.6374 -9.9096 -2.5069

JOB |

Energies

Energy Value Units
SCF Done: -2035.70865295 Eh
Zero-point correction 0.183473 Eh
Thermal correction to Energy 0.209228 Eh
Thermal correction to Enthalpy 0.210172 Eh
Thermal correction to Gibbs Free Energy 0.123280 Eh
Sum of electronic and zero-point Energies -2035.525180 Eh
Sum of electronic and thermal Energies -2035.499425 Eh
Sum of electronic and thermal Enthalpies -2035.498481 Eh
Sum of electronic and thermal Free Energies -2035.585373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3693 0.4817 -2.1426 2.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2540 -136.8016 -159.9406 -2.6373 -9.9096 -2.5069

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