GENERAL INFO

Title: /vacuum/complexes xeaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Au 1 Xe 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: -1531.91563367 Eh
Zero-point correction 0.003566 Eh
Thermal correction to Energy 0.012034 Eh
Thermal correction to Enthalpy 0.012978 Eh
Thermal correction to Gibbs Free Energy -0.035675 Eh
Sum of electronic and zero-point Energies -1531.912068 Eh
Sum of electronic and thermal Energies -1531.903600 Eh
Sum of electronic and thermal Enthalpies -1531.902656 Eh
Sum of electronic and thermal Free Energies -1531.951309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -4.2449 0.0000 4.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9289 -75.8161 -91.9204 0.0029 0.0000 0.0000

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