GENERAL INFO

Title: TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215861
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C6H5Sb3F20Te
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

JOB |

Energies

Energy Value Units
SCF Done: -3213.56188496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8334 4.9367 6.0100 9.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1383 -250.6771 -233.5964 21.0791 17.9247 10.8982

JOB |

Energies

Energy Value Units
SCF Done: -3213.56188496 Eh
Zero-point correction 0.137405 Eh
Thermal correction to Energy 0.176208 Eh
Thermal correction to Enthalpy 0.177152 Eh
Thermal correction to Gibbs Free Energy 0.062239 Eh
Sum of electronic and zero-point Energies -3213.424480 Eh
Sum of electronic and thermal Energies -3213.385677 Eh
Sum of electronic and thermal Enthalpies -3213.384733 Eh
Sum of electronic and thermal Free Energies -3213.499646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8334 4.9367 6.0100 9.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1383 -250.6771 -233.5964 21.0791 17.9247 10.8983

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