GENERAL INFO

Title: /TS-C-C-coupling Displacement-TS-CC-from-2-Forward
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251526
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C12Cl4F6AuI2
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: -3055.02491075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -7.0649 0.0006 7.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.5036 -236.6371 -228.5442 0.0021 7.3549 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -3055.02491075 Eh
Zero-point correction 0.097676 Eh
Thermal correction to Energy 0.123053 Eh
Thermal correction to Enthalpy 0.123997 Eh
Thermal correction to Gibbs Free Energy 0.035407 Eh
Sum of electronic and zero-point Energies -3054.927235 Eh
Sum of electronic and thermal Energies -3054.901858 Eh
Sum of electronic and thermal Enthalpies -3054.900913 Eh
Sum of electronic and thermal Free Energies -3054.989504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -7.0649 0.0006 7.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.5036 -236.6371 -228.5442 0.0021 7.3549 -0.0022

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