GENERAL INFO

Title: TS5__RC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216367
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C6H6Sb3F20Te
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: 1 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: -3216.87088500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7601 16.1720 14.3094 23.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4732 -183.5532 -216.0347 18.3852 -0.3442 40.5518

JOB |

Energies

Energy Value Units
SCF Done: -3216.87088500 Eh
Zero-point correction 0.148638 Eh
Thermal correction to Energy 0.188404 Eh
Thermal correction to Enthalpy 0.189349 Eh
Thermal correction to Gibbs Free Energy 0.072308 Eh
Sum of electronic and zero-point Energies -3216.722247 Eh
Sum of electronic and thermal Energies -3216.682481 Eh
Sum of electronic and thermal Enthalpies -3216.681536 Eh
Sum of electronic and thermal Free Energies -3216.798577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7601 16.1721 14.3093 23.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4731 -183.5527 -216.0348 18.3853 -0.3442 40.5519

Report data Creative Commons License
This HTML file Creative Commons License