GENERAL INFO

Title: /vacuum/complexes falcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Al 1 Cl 3 F 1
Calculation type: Single point Structure
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: -1723.27562922 Eh
Zero-point correction 0.006799 Eh
Thermal correction to Energy 0.013547 Eh
Thermal correction to Enthalpy 0.014492 Eh
Thermal correction to Gibbs Free Energy -0.025876 Eh
Sum of electronic and zero-point Energies -1723.268830 Eh
Sum of electronic and thermal Energies -1723.262082 Eh
Sum of electronic and thermal Enthalpies -1723.261138 Eh
Sum of electronic and thermal Free Energies -1723.301505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 -0.0004 -0.4632 0.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0394 -70.0197 -66.6281 0.0003 -0.0010 0.0006

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