GENERAL INFO

Title: /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_057,4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328470
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C12H19B12I8N3O3S
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: -3938.91194452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6544 -2.5012 5.7822 7.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-489.4345 -486.3349 -492.7503 -0.2270 5.1424 14.3627

JOB |

Energies

Energy Value Units
SCF Done: -3938.91194452 Eh
Zero-point correction 0.371047 Eh
Thermal correction to Energy 0.414940 Eh
Thermal correction to Enthalpy 0.415884 Eh
Thermal correction to Gibbs Free Energy 0.287993 Eh
Sum of electronic and zero-point Energies -3938.540897 Eh
Sum of electronic and thermal Energies -3938.497004 Eh
Sum of electronic and thermal Enthalpies -3938.496060 Eh
Sum of electronic and thermal Free Energies -3938.623951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6544 -2.5012 5.7822 7.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-489.4345 -486.3349 -492.7503 -0.2270 5.1424 14.3627

Report data Creative Commons License
This HTML file Creative Commons License