GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446301
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H12CsF4NO
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: -823.846865255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8425 8.4300 6.9295 11.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8872 -100.2099 -94.4848 -2.0649 -10.4124 -8.7404

JOB |

Energies

Energy Value Units
SCF Done: -823.846865255 Eh
Zero-point correction 0.195720 Eh
Thermal correction to Energy 0.212607 Eh
Thermal correction to Enthalpy 0.213551 Eh
Thermal correction to Gibbs Free Energy 0.146135 Eh
Sum of electronic and zero-point Energies -823.651145 Eh
Sum of electronic and thermal Energies -823.634258 Eh
Sum of electronic and thermal Enthalpies -823.633314 Eh
Sum of electronic and thermal Free Energies -823.700730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8425 8.4300 6.9295 11.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8872 -100.2099 -94.4848 -2.0649 -10.4124 -8.7404

Report data Creative Commons License
This HTML file Creative Commons License