GENERAL INFO

Title: /nonacene-TTF cat_Nn-TTF_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521813
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C44H24S4
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: -3281.37977932 Eh

Spin

S^2

S**2 before annihilation = 0.7718

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 0.0091 2.5902 2.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3909 -217.2987 -263.1023 0.0026 0.0141 0.0156

JOB |

Energies

Energy Value Units
SCF Done: -3281.37977932 Eh
Zero-point correction 0.546344 Eh
Thermal correction to Energy 0.581799 Eh
Thermal correction to Enthalpy 0.582743 Eh
Thermal correction to Gibbs Free Energy 0.476532 Eh
Sum of electronic and zero-point Energies -3280.833436 Eh
Sum of electronic and thermal Energies -3280.797980 Eh
Sum of electronic and thermal Enthalpies -3280.797036 Eh
Sum of electronic and thermal Free Energies -3280.903248 Eh

Spin

S^2

S**2 before annihilation = 0.7718

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 0.0091 2.5901 2.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3907 -217.2987 -263.1024 0.0026 0.0151 0.0154

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