GENERAL INFO

Title: B12I11_C2H6S_+388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314992
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: -4052.95467848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1552 3.9446 4.2400 5.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.1005 -420.2670 -421.2661 4.3947 0.5005 3.4770

JOB |

Energies

Energy Value Units
SCF Done: -4052.95467848 Eh
Zero-point correction 0.129237 Eh
Thermal correction to Energy 0.164648 Eh
Thermal correction to Enthalpy 0.165593 Eh
Thermal correction to Gibbs Free Energy 0.049757 Eh
Sum of electronic and zero-point Energies -4052.825441 Eh
Sum of electronic and thermal Energies -4052.790030 Eh
Sum of electronic and thermal Enthalpies -4052.789086 Eh
Sum of electronic and thermal Free Energies -4052.904922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1552 3.9446 4.2400 5.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.1005 -420.2670 -421.2661 4.3947 0.5005 3.4770

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