GENERAL INFO

Title: /B12I11_LeuPro_1_ B12I11_LeuPro_002,4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328494
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: -4341.29686515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0523 0.1602 2.0423 2.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-610.8757 -526.9820 -531.9439 4.5275 -12.5205 0.7217

JOB |

Energies

Energy Value Units
SCF Done: -4341.29686515 Eh
Zero-point correction 0.365239 Eh
Thermal correction to Energy 0.412107 Eh
Thermal correction to Enthalpy 0.413052 Eh
Thermal correction to Gibbs Free Energy 0.274134 Eh
Sum of electronic and zero-point Energies -4340.931626 Eh
Sum of electronic and thermal Energies -4340.884758 Eh
Sum of electronic and thermal Enthalpies -4340.883814 Eh
Sum of electronic and thermal Free Energies -4341.022732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0523 0.1602 2.0423 2.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-610.8757 -526.9820 -531.9439 4.5275 -12.5205 0.7217

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