GENERAL INFO

Title: /B12I11_LeuPro_1_ B12I11_LeuPro_135,0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328481
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C11H19B12I11N2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4341.24546735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5866 -0.4747 -0.2607 3.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-561.8868 -534.8821 -534.9666 -3.0771 -4.6464 -0.6187

JOB |

Energies

Energy Value Units
SCF Done: -4341.24546735 Eh
Zero-point correction 0.364334 Eh
Thermal correction to Energy 0.411114 Eh
Thermal correction to Enthalpy 0.412058 Eh
Thermal correction to Gibbs Free Energy 0.275377 Eh
Sum of electronic and zero-point Energies -4340.881133 Eh
Sum of electronic and thermal Energies -4340.834353 Eh
Sum of electronic and thermal Enthalpies -4340.833409 Eh
Sum of electronic and thermal Free Energies -4340.970091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5866 -0.4747 -0.2607 3.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-561.8868 -534.8821 -534.9666 -3.0771 -4.6464 -0.6187

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