GENERAL INFO

Title: /vacuum/complexes ialcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Al 1 Cl 3 I 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1634.83272959 Eh
Zero-point correction 0.005259 Eh
Thermal correction to Energy 0.012718 Eh
Thermal correction to Enthalpy 0.013662 Eh
Thermal correction to Gibbs Free Energy -0.030318 Eh
Sum of electronic and zero-point Energies -1634.827470 Eh
Sum of electronic and thermal Energies -1634.820012 Eh
Sum of electronic and thermal Enthalpies -1634.819068 Eh
Sum of electronic and thermal Free Energies -1634.863047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8408 0.0002 -0.0001 2.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7554 -86.3165 -86.3158 0.0026 -0.0018 -0.0002

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