GENERAL INFO

Title: B12I11_C2H6S_+035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314994
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C2H6B12I11S
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4053.09948018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8599 -0.3586 7.2334 10.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.4117 -438.0788 -408.2779 -0.3808 25.3574 0.2865

JOB |

Energies

Energy Value Units
SCF Done: -4053.09948018 Eh
Zero-point correction 0.139479 Eh
Thermal correction to Energy 0.172961 Eh
Thermal correction to Enthalpy 0.173905 Eh
Thermal correction to Gibbs Free Energy 0.066011 Eh
Sum of electronic and zero-point Energies -4052.960002 Eh
Sum of electronic and thermal Energies -4052.926519 Eh
Sum of electronic and thermal Enthalpies -4052.925575 Eh
Sum of electronic and thermal Free Energies -4053.033469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8599 -0.3586 7.2334 10.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.4117 -438.0788 -408.2779 -0.3808 25.3574 0.2865

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