GENERAL INFO

Title: B12I11-C2H7N_TS_+142_+248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314991
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C2H7B12I11N
Calculation type: Geometry optimization TS
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: -3710.16963158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1447 0.7483 1.5823 8.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.5996 -424.7420 -417.5924 3.5284 8.1670 -2.5450

JOB |

Energies

Energy Value Units
SCF Done: -3710.16963158 Eh
Zero-point correction 0.147151 Eh
Thermal correction to Energy 0.181724 Eh
Thermal correction to Enthalpy 0.182668 Eh
Thermal correction to Gibbs Free Energy 0.069814 Eh
Sum of electronic and zero-point Energies -3710.022481 Eh
Sum of electronic and thermal Energies -3709.987908 Eh
Sum of electronic and thermal Enthalpies -3709.986964 Eh
Sum of electronic and thermal Free Energies -3710.099818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1447 0.7483 1.5823 8.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.5996 -424.7420 -417.5924 3.5284 8.1670 -2.5450

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