GENERAL INFO

Title: /TS-C-X-coupling TS-CI-from-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251515
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: -3054.90101942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3748 -0.5206 -4.4393 5.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3588 -236.0368 -226.4471 0.4343 3.6352 1.0446

JOB |

Energies

Energy Value Units
SCF Done: -3054.90101942 Eh
Zero-point correction 0.094258 Eh
Thermal correction to Energy 0.119446 Eh
Thermal correction to Enthalpy 0.120390 Eh
Thermal correction to Gibbs Free Energy 0.032238 Eh
Sum of electronic and zero-point Energies -3054.806761 Eh
Sum of electronic and thermal Energies -3054.781574 Eh
Sum of electronic and thermal Enthalpies -3054.780629 Eh
Sum of electronic and thermal Free Energies -3054.868781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3748 -0.5206 -4.4393 5.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3588 -236.0368 -226.4471 0.4343 3.6352 1.0446

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