GENERAL INFO

Title: NH2_R_9BBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446264
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C12H24BN
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: -551.574184612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5706 1.2694 -0.3132 1.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1445 -87.5249 -90.3667 4.4140 -1.3591 -0.7223

JOB |

Energies

Energy Value Units
SCF Done: -551.574184612 Eh
Zero-point correction 0.350046 Eh
Thermal correction to Energy 0.365188 Eh
Thermal correction to Enthalpy 0.366132 Eh
Thermal correction to Gibbs Free Energy 0.306757 Eh
Sum of electronic and zero-point Energies -551.224138 Eh
Sum of electronic and thermal Energies -551.208996 Eh
Sum of electronic and thermal Enthalpies -551.208052 Eh
Sum of electronic and thermal Free Energies -551.267427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5706 1.2694 -0.3132 1.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1445 -87.5249 -90.3667 4.4140 -1.3591 -0.7223

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