GENERAL INFO

Title: /heptacene-TTF dicat_Hp-TTF-OH-CN-trans_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521745
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C37H19NOS4
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: -3141.35384496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2164 -15.1824 0.3183 15.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7372 -134.3123 -250.4246 -19.7872 -9.2853 -24.5667

JOB |

Energies

Energy Value Units
SCF Done: -3141.35384497 Eh
Zero-point correction 0.452730 Eh
Thermal correction to Energy 0.486042 Eh
Thermal correction to Enthalpy 0.486987 Eh
Thermal correction to Gibbs Free Energy 0.385546 Eh
Sum of electronic and zero-point Energies -3140.901115 Eh
Sum of electronic and thermal Energies -3140.867803 Eh
Sum of electronic and thermal Enthalpies -3140.866858 Eh
Sum of electronic and thermal Free Energies -3140.968299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2165 -15.1824 0.3183 15.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7369 -134.3124 -250.4246 -19.7873 -9.2853 -24.5667

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