GENERAL INFO

Title: /B12I11_LeuPro_1_ B12I11_LeuPro_156,6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328479
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: -4341.23988848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4173 0.4304 -2.6869 4.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-564.7607 -529.2941 -541.7591 -5.1547 -18.3967 -0.3487

JOB |

Energies

Energy Value Units
SCF Done: -4341.23988848 Eh
Zero-point correction 0.366998 Eh
Thermal correction to Energy 0.412887 Eh
Thermal correction to Enthalpy 0.413831 Eh
Thermal correction to Gibbs Free Energy 0.279987 Eh
Sum of electronic and zero-point Energies -4340.872891 Eh
Sum of electronic and thermal Energies -4340.827001 Eh
Sum of electronic and thermal Enthalpies -4340.826057 Eh
Sum of electronic and thermal Free Energies -4340.959902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4173 0.4304 -2.6869 4.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-564.7607 -529.2941 -541.7591 -5.1547 -18.3967 -0.3487

Report data Creative Commons License
This HTML file Creative Commons License