GENERAL INFO

Title: /Coupling-products Opt-Freq-5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251523
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: AuI2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -158.459152792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5187 -70.5187 -97.4828 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -158.459152792 Eh
Zero-point correction 0.000986 Eh
Thermal correction to Energy 0.006250 Eh
Thermal correction to Enthalpy 0.007194 Eh
Thermal correction to Gibbs Free Energy -0.030497 Eh
Sum of electronic and zero-point Energies -158.458167 Eh
Sum of electronic and thermal Energies -158.452903 Eh
Sum of electronic and thermal Enthalpies -158.451959 Eh
Sum of electronic and thermal Free Energies -158.489649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5187 -70.5187 -97.4828 0.0000 0.0000 0.0000

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