GENERAL INFO

Title: /B12I11_LeuPro_1_ B12I11_LeuPro_009,8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328493
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: -4341.29449996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2083 0.7968 1.2853 2.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-574.9171 -528.8853 -539.9525 4.8580 -12.8433 4.1788

JOB |

Energies

Energy Value Units
SCF Done: -4341.29449996 Eh
Zero-point correction 0.365691 Eh
Thermal correction to Energy 0.412455 Eh
Thermal correction to Enthalpy 0.413399 Eh
Thermal correction to Gibbs Free Energy 0.275331 Eh
Sum of electronic and zero-point Energies -4340.928809 Eh
Sum of electronic and thermal Energies -4340.882045 Eh
Sum of electronic and thermal Enthalpies -4340.881101 Eh
Sum of electronic and thermal Free Energies -4341.019169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2083 0.7968 1.2853 2.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-574.9171 -528.8853 -539.9525 4.8580 -12.8433 4.1788

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