GENERAL INFO

Title: TS7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216393
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C7H5Sb2F17Te
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -2714.83191894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4129 4.5160 -4.7405 11.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9820 -203.0987 -176.9477 -4.3609 8.9560 -36.7115

JOB |

Energies

Energy Value Units
SCF Done: -2714.83191894 Eh
Zero-point correction 0.138214 Eh
Thermal correction to Energy 0.171938 Eh
Thermal correction to Enthalpy 0.172882 Eh
Thermal correction to Gibbs Free Energy 0.066431 Eh
Sum of electronic and zero-point Energies -2714.693705 Eh
Sum of electronic and thermal Energies -2714.659981 Eh
Sum of electronic and thermal Enthalpies -2714.659037 Eh
Sum of electronic and thermal Free Energies -2714.765488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4129 4.5160 -4.7405 11.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9820 -203.0987 -176.9477 -4.3609 8.9560 -36.7116

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