GENERAL INFO

Title: TS4_RC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215862
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C6H5Sb2F15Te
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: -2477.18830309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8177 -8.1517 2.8989 11.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1425 -172.0221 -187.6776 13.5037 -3.8354 -8.0836

JOB |

Energies

Energy Value Units
SCF Done: -2477.18830309 Eh
Zero-point correction 0.126932 Eh
Thermal correction to Energy 0.157213 Eh
Thermal correction to Enthalpy 0.158157 Eh
Thermal correction to Gibbs Free Energy 0.061424 Eh
Sum of electronic and zero-point Energies -2477.061371 Eh
Sum of electronic and thermal Energies -2477.031090 Eh
Sum of electronic and thermal Enthalpies -2477.030146 Eh
Sum of electronic and thermal Free Energies -2477.126879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8177 -8.1517 2.8988 11.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1425 -172.0224 -187.6777 13.5037 -3.8354 -8.0835

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