GENERAL INFO

Title: /pentacene-TTF dicat_Pn-TTF-OH2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521793
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sarfraz, Iqra
Formula: C28H16O2S4
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: -2817.42587679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8988 -1.0485 1.5391 2.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
3.6896 -123.8483 -205.8220 6.4418 -9.8295 -2.8834

JOB |

Energies

Energy Value Units
SCF Done: -2817.42587679 Eh
Zero-point correction 0.364441 Eh
Thermal correction to Energy 0.391713 Eh
Thermal correction to Enthalpy 0.392657 Eh
Thermal correction to Gibbs Free Energy 0.304621 Eh
Sum of electronic and zero-point Energies -2817.061436 Eh
Sum of electronic and thermal Energies -2817.034164 Eh
Sum of electronic and thermal Enthalpies -2817.033220 Eh
Sum of electronic and thermal Free Energies -2817.121256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8988 -1.0485 1.5391 2.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
3.6896 -123.8482 -205.8220 6.4418 -9.8295 -2.8834

JOB |

Energies

Energy Value Units
SCF Done: -2819.29702183 Eh

Energy Value Units
HF -2819.2970218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0041 -0.9793 1.4464 2.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
4.4316 -121.5449 -202.8770 6.0055 -9.4052 -2.7767

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