GENERAL INFO

Title: /heptacene-TTF dicat_Hp-TTF-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521740
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3158.33168048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -21.8514 1.3951 21.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5048 -169.9859 -246.8382 -0.0066 -0.0030 -56.6360

JOB |

Energies

Energy Value Units
SCF Done: -3158.33168048 Eh
Zero-point correction 0.447162 Eh
Thermal correction to Energy 0.481017 Eh
Thermal correction to Enthalpy 0.481962 Eh
Thermal correction to Gibbs Free Energy 0.378705 Eh
Sum of electronic and zero-point Energies -3157.884519 Eh
Sum of electronic and thermal Energies -3157.850663 Eh
Sum of electronic and thermal Enthalpies -3157.849719 Eh
Sum of electronic and thermal Free Energies -3157.952975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -21.8514 1.3951 21.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5050 -169.9858 -246.8382 -0.0066 -0.0030 -56.6360

JOB |

Energies

Energy Value Units
SCF Done: -3160.54410294 Eh

Energy Value Units
HF -3160.5441029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -22.1562 1.1496 22.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0716 -171.3076 -244.4904 -0.0067 -0.0030 -57.5811

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