GENERAL INFO

Title: /NH2_borane/CO_2CF3 Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446643
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H10CsF6NO
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: -1022.42941161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1209 3.0489 10.4575 10.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9049 -113.6680 -96.6434 0.3818 -22.7997 -3.2915

JOB |

Energies

Energy Value Units
SCF Done: -1022.42941161 Eh
Zero-point correction 0.178784 Eh
Thermal correction to Energy 0.196952 Eh
Thermal correction to Enthalpy 0.197897 Eh
Thermal correction to Gibbs Free Energy 0.127596 Eh
Sum of electronic and zero-point Energies -1022.250628 Eh
Sum of electronic and thermal Energies -1022.232459 Eh
Sum of electronic and thermal Enthalpies -1022.231515 Eh
Sum of electronic and thermal Free Energies -1022.301816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1209 3.0489 10.4575 10.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9049 -113.6680 -96.6434 0.3818 -22.7997 -3.2915

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