GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446168
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H14CsNO3
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: -575.923152546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9071 2.5188 12.5658 12.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7558 -89.7182 -133.9947 4.2901 17.4106 -10.7653

JOB |

Energies

Energy Value Units
SCF Done: -575.923152546 Eh
Zero-point correction 0.211102 Eh
Thermal correction to Energy 0.226096 Eh
Thermal correction to Enthalpy 0.227040 Eh
Thermal correction to Gibbs Free Energy 0.163864 Eh
Sum of electronic and zero-point Energies -575.712051 Eh
Sum of electronic and thermal Energies -575.697056 Eh
Sum of electronic and thermal Enthalpies -575.696112 Eh
Sum of electronic and thermal Free Energies -575.759288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9071 2.5188 12.5658 12.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7558 -89.7182 -133.9946 4.2901 17.4106 -10.7653

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