GENERAL INFO

Title: B12I11-C2H7N_+142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314989
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3710.22303608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5673 -1.1528 9.0844 13.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.9814 -433.3300 -392.8770 -1.2419 36.6393 -2.4052

JOB |

Energies

Energy Value Units
SCF Done: -3710.22303608 Eh
Zero-point correction 0.155453 Eh
Thermal correction to Energy 0.189447 Eh
Thermal correction to Enthalpy 0.190391 Eh
Thermal correction to Gibbs Free Energy 0.080160 Eh
Sum of electronic and zero-point Energies -3710.067583 Eh
Sum of electronic and thermal Energies -3710.033589 Eh
Sum of electronic and thermal Enthalpies -3710.032645 Eh
Sum of electronic and thermal Free Energies -3710.142876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5673 -1.1528 9.0844 13.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.9814 -433.3300 -392.8770 -1.2419 36.6393 -2.4052

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