GENERAL INFO

Title: /nonacene-TTF cat_Nn-TTF-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521803
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C46H22N2S4
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: -3465.63107602 Eh

Spin

S^2

S**2 before annihilation = 0.8651

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -11.8163 5.5944 13.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5006 -334.8335 -246.7959 -0.0067 -0.0011 -41.5124

JOB |

Energies

Energy Value Units
SCF Done: -3465.63107602 Eh
Zero-point correction 0.540520 Eh
Thermal correction to Energy 0.579754 Eh
Thermal correction to Enthalpy 0.580698 Eh
Thermal correction to Gibbs Free Energy 0.465451 Eh
Sum of electronic and zero-point Energies -3465.090556 Eh
Sum of electronic and thermal Energies -3465.051322 Eh
Sum of electronic and thermal Enthalpies -3465.050378 Eh
Sum of electronic and thermal Free Energies -3465.165625 Eh

Spin

S^2

S**2 before annihilation = 0.8651

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -11.8163 5.5944 13.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5003 -334.8336 -246.7959 -0.0067 -0.0011 -41.5124

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