GENERAL INFO

Title: /Gold-III-species-and-intermediates Opt-Freq-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251506
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C18Cl6F9AuI
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4491.80968505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.3532 0.0000 2.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.5654 -301.5941 -293.3240 -0.0004 -1.2842 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -4491.80968505 Eh
Zero-point correction 0.143298 Eh
Thermal correction to Energy 0.177920 Eh
Thermal correction to Enthalpy 0.178864 Eh
Thermal correction to Gibbs Free Energy 0.069840 Eh
Sum of electronic and zero-point Energies -4491.666387 Eh
Sum of electronic and thermal Energies -4491.631765 Eh
Sum of electronic and thermal Enthalpies -4491.630821 Eh
Sum of electronic and thermal Free Energies -4491.739845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.3532 0.0000 2.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.5654 -301.5941 -293.3240 -0.0004 -1.2842 -0.0003

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