GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446190
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H12CsF2NO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -774.485438127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8685 6.3379 13.0741 14.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7580 -94.1104 -145.3405 -3.0107 4.2635 -9.8665

JOB |

Energies

Energy Value Units
SCF Done: -774.485438127 Eh
Zero-point correction 0.197225 Eh
Thermal correction to Energy 0.213753 Eh
Thermal correction to Enthalpy 0.214697 Eh
Thermal correction to Gibbs Free Energy 0.146899 Eh
Sum of electronic and zero-point Energies -774.288214 Eh
Sum of electronic and thermal Energies -774.271685 Eh
Sum of electronic and thermal Enthalpies -774.270741 Eh
Sum of electronic and thermal Free Energies -774.338539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8685 6.3379 13.0741 14.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7580 -94.1104 -145.3405 -3.0107 4.2635 -9.8665

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