GENERAL INFO

Title: /B12I11_LeuPro_1_ B12I11_LeuPro_019,7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328492
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: -4341.29047753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8422 -0.7894 -3.2050 5.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-560.3456 -533.8040 -540.3816 -8.3996 -19.2766 -0.2299

JOB |

Energies

Energy Value Units
SCF Done: -4341.29047753 Eh
Zero-point correction 0.365437 Eh
Thermal correction to Energy 0.412158 Eh
Thermal correction to Enthalpy 0.413102 Eh
Thermal correction to Gibbs Free Energy 0.275817 Eh
Sum of electronic and zero-point Energies -4340.925040 Eh
Sum of electronic and thermal Energies -4340.878319 Eh
Sum of electronic and thermal Enthalpies -4340.877375 Eh
Sum of electronic and thermal Free Energies -4341.014660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8422 -0.7894 -3.2050 5.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-560.3456 -533.8040 -540.3816 -8.3996 -19.2766 -0.2299

Report data Creative Commons License
This HTML file Creative Commons License