GENERAL INFO

Title: /nonacene-TTF dicat_Nn-TTF-OH2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521817
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C44H24O2S4
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: -3431.32789065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5241 10.9093 4.6466 11.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
32.5792 -146.3464 -280.5344 5.1672 4.2020 21.2110

JOB |

Energies

Energy Value Units
SCF Done: -3431.32789065 Eh
Zero-point correction 0.552908 Eh
Thermal correction to Energy 0.591008 Eh
Thermal correction to Enthalpy 0.591953 Eh
Thermal correction to Gibbs Free Energy 0.479708 Eh
Sum of electronic and zero-point Energies -3430.774983 Eh
Sum of electronic and thermal Energies -3430.736882 Eh
Sum of electronic and thermal Enthalpies -3430.735938 Eh
Sum of electronic and thermal Free Energies -3430.848183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5241 10.9093 4.6466 11.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
32.5792 -146.3464 -280.5344 5.1672 4.2021 21.2110

JOB |

Energies

Energy Value Units
SCF Done: -3433.83019282 Eh

Energy Value Units
HF -3433.8301928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4769 10.7394 4.4379 11.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
36.1848 -145.6288 -278.4218 4.8350 3.9539 20.6799

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