GENERAL INFO

Title: /benzene-TTF dicat_Bz-TTF-OH2-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521767
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C14H6N2O2S4
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2387.72453371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3559 0.5879 -1.9076 11.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
34.8264 -128.8662 -139.7358 -3.3055 13.3062 -5.4964

JOB |

Energies

Energy Value Units
SCF Done: -2387.72453371 Eh
Zero-point correction 0.172586 Eh
Thermal correction to Energy 0.192813 Eh
Thermal correction to Enthalpy 0.193757 Eh
Thermal correction to Gibbs Free Energy 0.120926 Eh
Sum of electronic and zero-point Energies -2387.551948 Eh
Sum of electronic and thermal Energies -2387.531721 Eh
Sum of electronic and thermal Enthalpies -2387.530776 Eh
Sum of electronic and thermal Free Energies -2387.603607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3559 0.5879 -1.9076 11.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
34.8264 -128.8662 -139.7358 -3.3055 13.3062 -5.4964

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