GENERAL INFO

Title: /TS-C-X-coupling TS-CI-from-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251512
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C6Cl2F3AuI3
Calculation type: Geometry optimization TS
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: -1618.07123970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9631 -5.5395 0.0002 7.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7650 -175.6518 -172.3370 1.2739 -0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1618.07123970 Eh
Zero-point correction 0.047858 Eh
Thermal correction to Energy 0.065383 Eh
Thermal correction to Enthalpy 0.066327 Eh
Thermal correction to Gibbs Free Energy -0.005905 Eh
Sum of electronic and zero-point Energies -1618.023382 Eh
Sum of electronic and thermal Energies -1618.005857 Eh
Sum of electronic and thermal Enthalpies -1618.004913 Eh
Sum of electronic and thermal Free Energies -1618.077144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9631 -5.5395 0.0002 7.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7650 -175.6518 -172.3370 1.2739 -0.0008 0.0001

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