GENERAL INFO

Title: /Gold-III-species-and-intermediates Opt-Freq-3Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251505
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C18Cl7F9Au
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: -4940.57448259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.3033 0.0000 4.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.9059 -297.3740 -283.8446 -0.0007 -1.0598 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -4940.57448259 Eh
Zero-point correction 0.143923 Eh
Thermal correction to Energy 0.178164 Eh
Thermal correction to Enthalpy 0.179108 Eh
Thermal correction to Gibbs Free Energy 0.071959 Eh
Sum of electronic and zero-point Energies -4940.430560 Eh
Sum of electronic and thermal Energies -4940.396319 Eh
Sum of electronic and thermal Enthalpies -4940.395375 Eh
Sum of electronic and thermal Free Energies -4940.502524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.3033 0.0000 4.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.9058 -297.3740 -283.8446 -0.0007 -1.0598 0.0005

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