GENERAL INFO

Title: TS6_TS8_RC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215858
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C7H5SbF12Te
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

JOB |

Energies

Energy Value Units
SCF Done: -1973.62376557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8681 4.6805 0.1476 6.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1653 -133.2818 -154.7313 -13.5060 2.2416 0.5847

JOB |

Energies

Energy Value Units
SCF Done: -1973.62376557 Eh
Zero-point correction 0.128102 Eh
Thermal correction to Energy 0.152298 Eh
Thermal correction to Enthalpy 0.153242 Eh
Thermal correction to Gibbs Free Energy 0.071035 Eh
Sum of electronic and zero-point Energies -1973.495663 Eh
Sum of electronic and thermal Energies -1973.471468 Eh
Sum of electronic and thermal Enthalpies -1973.470524 Eh
Sum of electronic and thermal Free Energies -1973.552730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8681 4.6805 0.1476 6.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1653 -133.2818 -154.7313 -13.5060 2.2416 0.5847

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