GENERAL INFO

Title: /B12I11_LeuPro_1_ B12I11_LeuPro_086,8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328484
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: -4341.26637699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8955 2.4568 -2.3580 7.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-571.1635 -535.6230 -538.1221 16.1607 -19.1095 5.1000

JOB |

Energies

Energy Value Units
SCF Done: -4341.26637699 Eh
Zero-point correction 0.366882 Eh
Thermal correction to Energy 0.413420 Eh
Thermal correction to Enthalpy 0.414364 Eh
Thermal correction to Gibbs Free Energy 0.274488 Eh
Sum of electronic and zero-point Energies -4340.899495 Eh
Sum of electronic and thermal Energies -4340.852957 Eh
Sum of electronic and thermal Enthalpies -4340.852013 Eh
Sum of electronic and thermal Free Energies -4340.991889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8955 2.4568 -2.3580 7.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-571.1635 -535.6230 -538.1221 16.1607 -19.1095 5.1000

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