GENERAL INFO

Title: /benzene-TTF dicat_Bz-TTF-OH-CN-trans_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521773
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C13H7NOS4
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: -2220.48004142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7424 3.0208 0.6115 6.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
42.2737 -103.5632 -126.4358 -12.4447 -14.2158 -4.3335

JOB |

Energies

Energy Value Units
SCF Done: -2220.48004142 Eh
Zero-point correction 0.169575 Eh
Thermal correction to Energy 0.186553 Eh
Thermal correction to Enthalpy 0.187497 Eh
Thermal correction to Gibbs Free Energy 0.121989 Eh
Sum of electronic and zero-point Energies -2220.310466 Eh
Sum of electronic and thermal Energies -2220.293488 Eh
Sum of electronic and thermal Enthalpies -2220.292544 Eh
Sum of electronic and thermal Free Energies -2220.358052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7424 3.0208 0.6115 6.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
42.2737 -103.5632 -126.4358 -12.4447 -14.2158 -4.3335

Report data Creative Commons License
This HTML file Creative Commons License