GENERAL INFO

Title: B12I11H_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315014
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: H2B12I11
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: -3576.15549677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4008 -0.0001 -3.3855 7.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.4020 -402.0700 -394.8288 -0.0002 -15.0926 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3576.15549677 Eh
Zero-point correction 0.077037 Eh
Thermal correction to Energy 0.106032 Eh
Thermal correction to Enthalpy 0.106976 Eh
Thermal correction to Gibbs Free Energy 0.008381 Eh
Sum of electronic and zero-point Energies -3576.078460 Eh
Sum of electronic and thermal Energies -3576.049465 Eh
Sum of electronic and thermal Enthalpies -3576.048521 Eh
Sum of electronic and thermal Free Energies -3576.147115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4008 -0.0001 -3.3855 7.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.4020 -402.0700 -394.8288 -0.0002 -15.0926 0.0002

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