GENERAL INFO

Title: /B12I11_LeuPro_1_ B12I11_LeuPro_027,0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328491
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: -4341.28766253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4301 3.6067 -0.7716 5.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-598.9950 -526.0027 -538.2157 -18.4850 5.9354 1.3755

JOB |

Energies

Energy Value Units
SCF Done: -4341.28766253 Eh
Zero-point correction 0.365402 Eh
Thermal correction to Energy 0.412338 Eh
Thermal correction to Enthalpy 0.413282 Eh
Thermal correction to Gibbs Free Energy 0.272150 Eh
Sum of electronic and zero-point Energies -4340.922260 Eh
Sum of electronic and thermal Energies -4340.875325 Eh
Sum of electronic and thermal Enthalpies -4340.874381 Eh
Sum of electronic and thermal Free Energies -4341.015513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4301 3.6067 -0.7716 5.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-598.9950 -526.0027 -538.2157 -18.4850 5.9354 1.3755

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