GENERAL INFO

Title: /vacuum/complexes heincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 2 He 1 In 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -924.965883654 Eh
Zero-point correction 0.002622 Eh
Thermal correction to Energy 0.009163 Eh
Thermal correction to Enthalpy 0.010108 Eh
Thermal correction to Gibbs Free Energy -0.031038 Eh
Sum of electronic and zero-point Energies -924.963261 Eh
Sum of electronic and thermal Energies -924.956720 Eh
Sum of electronic and thermal Enthalpies -924.955776 Eh
Sum of electronic and thermal Free Energies -924.996922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0381 -0.1715 0.0000 0.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5009 -32.0865 -33.0365 0.0708 0.0000 0.0000

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