GENERAL INFO

Title: /vacuum/complexes xealcl3_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Al 1 Cl 3 Xe 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1638.77117628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0183 -0.0002 -0.0051 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3450 -75.5311 -75.5257 -0.0001 0.0160 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1638.77117628 Eh
Zero-point correction 0.005221 Eh
Thermal correction to Energy 0.012899 Eh
Thermal correction to Enthalpy 0.013844 Eh
Thermal correction to Gibbs Free Energy -0.031322 Eh
Sum of electronic and zero-point Energies -1638.765955 Eh
Sum of electronic and thermal Energies -1638.758277 Eh
Sum of electronic and thermal Enthalpies -1638.757333 Eh
Sum of electronic and thermal Free Energies -1638.802498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0183 -0.0002 -0.0051 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3450 -75.5311 -75.5257 -0.0001 0.0160 0.0001

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