GENERAL INFO

Title: TS9_RC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215853
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C7H5Sb2F17Te
Calculation type: Geometry optimization Minimum
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: -2714.84374590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2558 6.8416 2.9751 11.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4764 -194.3995 -199.9935 -5.1137 -10.0511 16.9596

JOB |

Energies

Energy Value Units
SCF Done: -2714.84374590 Eh
Zero-point correction 0.138312 Eh
Thermal correction to Energy 0.172075 Eh
Thermal correction to Enthalpy 0.173019 Eh
Thermal correction to Gibbs Free Energy 0.067527 Eh
Sum of electronic and zero-point Energies -2714.705434 Eh
Sum of electronic and thermal Energies -2714.671671 Eh
Sum of electronic and thermal Enthalpies -2714.670727 Eh
Sum of electronic and thermal Free Energies -2714.776219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2558 6.8416 2.9751 11.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4763 -194.3995 -199.9935 -5.1137 -10.0511 16.9596

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