GENERAL INFO

Title: Cy_9BBN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33603
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C14H25B
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm cphf - 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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -573.656326268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 -0.0250 -0.0656 0.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2504 -98.3949 -98.0423 0.6333 -0.9174 0.1084

JOB |

Energies

Energy Value Units
SCF Done: -573.656326268 Eh
Zero-point correction 0.370664 Eh
Thermal correction to Energy 0.384699 Eh
Thermal correction to Enthalpy 0.385644 Eh
Thermal correction to Gibbs Free Energy 0.329398 Eh
Sum of electronic and zero-point Energies -573.285662 Eh
Sum of electronic and thermal Energies -573.271627 Eh
Sum of electronic and thermal Enthalpies -573.270683 Eh
Sum of electronic and thermal Free Energies -573.326928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 -0.0250 -0.0656 0.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2504 -98.3949 -98.0423 0.6333 -0.9174 0.1084

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