GENERAL INFO

Title: /B12I11_LeuPro_1_ B12I11_LeuPro_161,6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328478
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: -4341.23729051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1226 -2.3190 1.5796 3.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-568.1462 -536.6881 -531.8918 -16.1709 -2.6796 -2.2960

JOB |

Energies

Energy Value Units
SCF Done: -4341.23729051 Eh
Zero-point correction 0.366289 Eh
Thermal correction to Energy 0.412445 Eh
Thermal correction to Enthalpy 0.413389 Eh
Thermal correction to Gibbs Free Energy 0.278788 Eh
Sum of electronic and zero-point Energies -4340.871002 Eh
Sum of electronic and thermal Energies -4340.824846 Eh
Sum of electronic and thermal Enthalpies -4340.823901 Eh
Sum of electronic and thermal Free Energies -4340.958502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1226 -2.3190 1.5796 3.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-568.1462 -536.6881 -531.8918 -16.1709 -2.6796 -2.2960

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