GENERAL INFO

Title: /vacuum/complexes xealcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Al 1 Cl 3 Xe 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1638.77303133 Eh
Zero-point correction 0.004960 Eh
Thermal correction to Energy 0.012923 Eh
Thermal correction to Enthalpy 0.013867 Eh
Thermal correction to Gibbs Free Energy -0.033953 Eh
Sum of electronic and zero-point Energies -1638.768072 Eh
Sum of electronic and thermal Energies -1638.760109 Eh
Sum of electronic and thermal Enthalpies -1638.759164 Eh
Sum of electronic and thermal Free Energies -1638.806984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1701 0.0001 0.0000 1.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6456 -75.0179 -75.0177 -0.0029 0.0004 0.0000

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