GENERAL INFO

Title: B12I11-C2H7N_TS_+0_+177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314986
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: -3710.19885264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3420 4.5940 -5.1236 8.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.3809 -419.3544 -409.5296 -10.0492 8.2737 -10.7942

JOB |

Energies

Energy Value Units
SCF Done: -3710.19885264 Eh
Zero-point correction 0.151646 Eh
Thermal correction to Energy 0.184782 Eh
Thermal correction to Enthalpy 0.185726 Eh
Thermal correction to Gibbs Free Energy 0.079235 Eh
Sum of electronic and zero-point Energies -3710.047207 Eh
Sum of electronic and thermal Energies -3710.014071 Eh
Sum of electronic and thermal Enthalpies -3710.013127 Eh
Sum of electronic and thermal Free Energies -3710.119618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3420 4.5940 -5.1236 8.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.3809 -419.3544 -409.5296 -10.0492 8.2737 -10.7942

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