GENERAL INFO

Title: /B12I11_LeuPro_1_ B12I11_LeuPro_073,5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328486
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: -4341.27090638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0570 3.4100 0.4435 5.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-579.1171 -537.1910 -537.7404 20.4629 -0.2534 2.1267

JOB |

Energies

Energy Value Units
SCF Done: -4341.27090638 Eh
Zero-point correction 0.366351 Eh
Thermal correction to Energy 0.413052 Eh
Thermal correction to Enthalpy 0.413996 Eh
Thermal correction to Gibbs Free Energy 0.275229 Eh
Sum of electronic and zero-point Energies -4340.904555 Eh
Sum of electronic and thermal Energies -4340.857854 Eh
Sum of electronic and thermal Enthalpies -4340.856910 Eh
Sum of electronic and thermal Free Energies -4340.995677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0570 3.4100 0.4435 5.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-579.1171 -537.1910 -537.7404 20.4629 -0.2534 2.1267

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