GENERAL INFO

Title: B12I11-C2H7N_+177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314987
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C2H7B12I11N
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: -3710.20445031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7620 6.1909 0.0000 7.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.9893 -411.2394 -422.0100 13.2788 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3710.20445031 Eh
Zero-point correction 0.150521 Eh
Thermal correction to Energy 0.184011 Eh
Thermal correction to Enthalpy 0.184955 Eh
Thermal correction to Gibbs Free Energy 0.077930 Eh
Sum of electronic and zero-point Energies -3710.053929 Eh
Sum of electronic and thermal Energies -3710.020439 Eh
Sum of electronic and thermal Enthalpies -3710.019495 Eh
Sum of electronic and thermal Free Energies -3710.126520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7620 6.1909 0.0000 7.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.9893 -411.2394 -422.0100 13.2788 -0.0000 -0.0000

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