GENERAL INFO

Title: /vacuum/metal_frag aucl3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Au 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: -1516.36536525 Eh
Zero-point correction 0.003061 Eh
Thermal correction to Energy 0.009192 Eh
Thermal correction to Enthalpy 0.010136 Eh
Thermal correction to Gibbs Free Energy -0.030665 Eh
Sum of electronic and zero-point Energies -1516.362304 Eh
Sum of electronic and thermal Energies -1516.356173 Eh
Sum of electronic and thermal Enthalpies -1516.355229 Eh
Sum of electronic and thermal Free Energies -1516.396030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.6017 0.0000 0.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8272 -59.3469 -68.0039 -0.0068 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License