GENERAL INFO

Title: /pentacene-TTF cat_Pn-TTF-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521718
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C30H14N2S4
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: -2851.72673419 Eh

Spin

S^2

S**2 before annihilation = 0.7738

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -13.8249 1.5260 13.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7218 -205.3741 -197.4283 0.0008 0.0009 -48.3900

JOB |

Energies

Energy Value Units
SCF Done: -2851.72673419 Eh
Zero-point correction 0.352483 Eh
Thermal correction to Energy 0.380910 Eh
Thermal correction to Enthalpy 0.381854 Eh
Thermal correction to Gibbs Free Energy 0.291025 Eh
Sum of electronic and zero-point Energies -2851.374251 Eh
Sum of electronic and thermal Energies -2851.345824 Eh
Sum of electronic and thermal Enthalpies -2851.344880 Eh
Sum of electronic and thermal Free Energies -2851.435709 Eh

Spin

S^2

S**2 before annihilation = 0.7738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -13.8249 1.5260 13.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7217 -205.3741 -197.4283 0.0007 0.0009 -48.3900

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