GENERAL INFO

Title: F4-B4-Thi4-Tip_tetraanionic_compound_4-4F_4-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337384
Program: Gaussian 98 g16 ES64L-G16RevC.01
Author: Klopf, Jonas
Formula: C76H100B4F4S4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

JOB |

Energies

Energy Value Units
SCF Done: -5047.25345058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0002 -0.3899 0.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-995.1933 -979.2030 -664.2742 -0.1836 0.0008 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -5047.25345058 Eh
Zero-point correction 1.596354 Eh
Thermal correction to Energy 1.692881 Eh
Thermal correction to Enthalpy 1.693826 Eh
Thermal correction to Gibbs Free Energy 1.458186 Eh
Sum of electronic and zero-point Energies -5045.657096 Eh
Sum of electronic and thermal Energies -5045.560569 Eh
Sum of electronic and thermal Enthalpies -5045.559625 Eh
Sum of electronic and thermal Free Energies -5045.795265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0002 -0.3899 0.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-995.1933 -979.2030 -664.2742 -0.1836 0.0008 -0.0013

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