GENERAL INFO

Title: /B12I11_LeuPro_1_ B12I11_LeuPro_063,3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328489
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: -4341.27479807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4118 -0.8257 1.5496 1.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-597.1066 -535.6285 -532.1953 12.4020 -6.6063 0.8671

JOB |

Energies

Energy Value Units
SCF Done: -4341.27479807 Eh
Zero-point correction 0.366343 Eh
Thermal correction to Energy 0.413089 Eh
Thermal correction to Enthalpy 0.414033 Eh
Thermal correction to Gibbs Free Energy 0.275838 Eh
Sum of electronic and zero-point Energies -4340.908455 Eh
Sum of electronic and thermal Energies -4340.861709 Eh
Sum of electronic and thermal Enthalpies -4340.860765 Eh
Sum of electronic and thermal Free Energies -4340.998960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4118 -0.8257 1.5496 1.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-597.1066 -535.6285 -532.1953 12.4020 -6.6063 0.8671

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