GENERAL INFO

Title: /TS-C-C-coupling Displacement-TS-CC-from-2-back
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251527
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: -3054.96281935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.6568 -0.0001 3.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1827 -254.3004 -233.2640 0.0006 -1.0581 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3054.96281935 Eh
Zero-point correction 0.096179 Eh
Thermal correction to Energy 0.122469 Eh
Thermal correction to Enthalpy 0.123413 Eh
Thermal correction to Gibbs Free Energy 0.032237 Eh
Sum of electronic and zero-point Energies -3054.866641 Eh
Sum of electronic and thermal Energies -3054.840351 Eh
Sum of electronic and thermal Enthalpies -3054.839407 Eh
Sum of electronic and thermal Free Energies -3054.930582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.6568 -0.0001 3.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1827 -254.3004 -233.2640 0.0006 -1.0581 0.0001

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