GENERAL INFO

Title: /B12I11_LeuPro_1_ B12I11_LeuPro_090,7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328482
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: -4341.26386585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4331 -0.6611 1.1214 1.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-581.6103 -533.6769 -533.2864 8.1909 -5.1270 -1.0467

JOB |

Energies

Energy Value Units
SCF Done: -4341.26386585 Eh
Zero-point correction 0.365870 Eh
Thermal correction to Energy 0.412180 Eh
Thermal correction to Enthalpy 0.413124 Eh
Thermal correction to Gibbs Free Energy 0.278424 Eh
Sum of electronic and zero-point Energies -4340.897996 Eh
Sum of electronic and thermal Energies -4340.851686 Eh
Sum of electronic and thermal Enthalpies -4340.850742 Eh
Sum of electronic and thermal Free Energies -4340.985442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4331 -0.6611 1.1214 1.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-581.6103 -533.6769 -533.2864 8.1909 -5.1270 -1.0467

Report data Creative Commons License
This HTML file Creative Commons License