GENERAL INFO

Title: /nonacene-TTF cat_Nn-TTF-OH2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521807
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C44H24O2S4
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3431.65695813 Eh

Spin

S^2

S**2 before annihilation = 0.8649

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2597 7.7318 3.2500 8.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0793 -214.7119 -269.4353 -8.8512 -5.2571 -3.4122

JOB |

Energies

Energy Value Units
SCF Done: -3431.65695813 Eh
Zero-point correction 0.552029 Eh
Thermal correction to Energy 0.590169 Eh
Thermal correction to Enthalpy 0.591113 Eh
Thermal correction to Gibbs Free Energy 0.479240 Eh
Sum of electronic and zero-point Energies -3431.104929 Eh
Sum of electronic and thermal Energies -3431.066789 Eh
Sum of electronic and thermal Enthalpies -3431.065845 Eh
Sum of electronic and thermal Free Energies -3431.177718 Eh

Spin

S^2

S**2 before annihilation = 0.8649

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2597 7.7318 3.2500 8.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0794 -214.7119 -269.4353 -8.8512 -5.2571 -3.4122

Report data Creative Commons License
This HTML file Creative Commons License