GENERAL INFO

Title: NO2_R_9BBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446165
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C12H22BNO2
Calculation type: Geometry optimization Minimum
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: -700.788555685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7605 -0.8405 0.5233 4.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2782 -100.8619 -101.8521 -8.4987 -1.0750 1.3238

JOB |

Energies

Energy Value Units
SCF Done: -700.788555685 Eh
Zero-point correction 0.336088 Eh
Thermal correction to Energy 0.352319 Eh
Thermal correction to Enthalpy 0.353263 Eh
Thermal correction to Gibbs Free Energy 0.289784 Eh
Sum of electronic and zero-point Energies -700.452468 Eh
Sum of electronic and thermal Energies -700.436236 Eh
Sum of electronic and thermal Enthalpies -700.435292 Eh
Sum of electronic and thermal Free Energies -700.498772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7605 -0.8405 0.5233 4.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2782 -100.8619 -101.8521 -8.4987 -1.0750 1.3238

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