GENERAL INFO

Title: /anthracene-TTF dicat_An-TTF-OH-CN-cis_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521692
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C21H11NOS4
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: -2527.44217635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6297 -0.0014 -1.2247 4.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7342 -133.5710 -156.6538 -0.0037 28.4944 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2527.44217635 Eh
Zero-point correction 0.264354 Eh
Thermal correction to Energy 0.286784 Eh
Thermal correction to Enthalpy 0.287728 Eh
Thermal correction to Gibbs Free Energy 0.210237 Eh
Sum of electronic and zero-point Energies -2527.177823 Eh
Sum of electronic and thermal Energies -2527.155393 Eh
Sum of electronic and thermal Enthalpies -2527.154448 Eh
Sum of electronic and thermal Free Energies -2527.231939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6297 -0.0014 -1.2247 4.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7342 -133.5710 -156.6538 -0.0037 28.4944 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License