GENERAL INFO

Title: /vacuum/complexes heaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Au 1 He 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1519.27433886 Eh
Zero-point correction 0.003434 Eh
Thermal correction to Energy 0.011106 Eh
Thermal correction to Enthalpy 0.012050 Eh
Thermal correction to Gibbs Free Energy -0.032600 Eh
Sum of electronic and zero-point Energies -1519.270905 Eh
Sum of electronic and thermal Energies -1519.263233 Eh
Sum of electronic and thermal Enthalpies -1519.262289 Eh
Sum of electronic and thermal Free Energies -1519.306939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.7438 0.0000 0.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9349 -59.9531 -69.3180 0.0004 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License