GENERAL INFO

Title: B12I11_C2H6S_+000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315000
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -4053.11464815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2399 8.8772 -0.0000 8.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.6260 -391.7952 -433.3481 -6.0782 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4053.11464815 Eh
Zero-point correction 0.141268 Eh
Thermal correction to Energy 0.175083 Eh
Thermal correction to Enthalpy 0.176027 Eh
Thermal correction to Gibbs Free Energy 0.067630 Eh
Sum of electronic and zero-point Energies -4052.973380 Eh
Sum of electronic and thermal Energies -4052.939565 Eh
Sum of electronic and thermal Enthalpies -4052.938621 Eh
Sum of electronic and thermal Free Energies -4053.047018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2399 8.8772 0.0000 8.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.6260 -391.7952 -433.3481 -6.0782 0.0000 0.0000

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