GENERAL INFO

Title: TS4__RC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216368
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C6H6Sb2F15Te
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: -2477.52468198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7951 21.4459 4.8814 23.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4109 -105.3815 -178.7909 12.6428 -2.9891 14.0673

JOB |

Energies

Energy Value Units
SCF Done: -2477.52468198 Eh
Zero-point correction 0.136486 Eh
Thermal correction to Energy 0.167222 Eh
Thermal correction to Enthalpy 0.168166 Eh
Thermal correction to Gibbs Free Energy 0.071749 Eh
Sum of electronic and zero-point Energies -2477.388196 Eh
Sum of electronic and thermal Energies -2477.357460 Eh
Sum of electronic and thermal Enthalpies -2477.356516 Eh
Sum of electronic and thermal Free Energies -2477.452933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7951 21.4459 4.8814 23.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4109 -105.3814 -178.7908 12.6428 -2.9891 14.0673

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