GENERAL INFO

Title: /vacuum/complexes h2oaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 3 Au 1 O 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1592.83340716 Eh
Zero-point correction 0.028917 Eh
Thermal correction to Energy 0.037337 Eh
Thermal correction to Enthalpy 0.038281 Eh
Thermal correction to Gibbs Free Energy -0.006713 Eh
Sum of electronic and zero-point Energies -1592.804490 Eh
Sum of electronic and thermal Energies -1592.796070 Eh
Sum of electronic and thermal Enthalpies -1592.795126 Eh
Sum of electronic and thermal Free Energies -1592.840120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -5.2513 1.2395 5.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5853 -57.4495 -69.2450 -0.0203 0.0033 -4.3361

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