GENERAL INFO

Title: /heptacene-TTF cat_Hp-TTF-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521728
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C38H18N2S4
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: -3158.68196616 Eh

Spin

S^2

S**2 before annihilation = 0.7914

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -13.2789 3.5625 13.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8839 -269.0935 -223.2360 0.0021 -0.0000 -50.7311

JOB |

Energies

Energy Value Units
SCF Done: -3158.68196616 Eh
Zero-point correction 0.446931 Eh
Thermal correction to Energy 0.480752 Eh
Thermal correction to Enthalpy 0.481696 Eh
Thermal correction to Gibbs Free Energy 0.378592 Eh
Sum of electronic and zero-point Energies -3158.235035 Eh
Sum of electronic and thermal Energies -3158.201215 Eh
Sum of electronic and thermal Enthalpies -3158.200270 Eh
Sum of electronic and thermal Free Energies -3158.303374 Eh

Spin

S^2

S**2 before annihilation = 0.7914

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -13.2789 3.5625 13.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8839 -269.0934 -223.2360 0.0021 0.0000 -50.7311

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