GENERAL INFO

Title: /B12I11_LeuPro_1_ B12I11_LeuPro_066,9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328488
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: -4341.27418957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8030 -1.9443 -1.2947 3.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-597.1347 -530.3782 -538.0412 20.8348 6.0699 -1.6117

JOB |

Energies

Energy Value Units
SCF Done: -4341.27418957 Eh
Zero-point correction 0.367102 Eh
Thermal correction to Energy 0.413462 Eh
Thermal correction to Enthalpy 0.414407 Eh
Thermal correction to Gibbs Free Energy 0.276558 Eh
Sum of electronic and zero-point Energies -4340.907088 Eh
Sum of electronic and thermal Energies -4340.860727 Eh
Sum of electronic and thermal Enthalpies -4340.859783 Eh
Sum of electronic and thermal Free Energies -4340.997632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8030 -1.9443 -1.2947 3.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-597.1347 -530.3782 -538.0412 20.8348 6.0699 -1.6117

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