GENERAL INFO

Title: /pentacene-TTF N_Pn-TTF-OH2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521799
Program: Gaussian 16 ES64L-G16RevA.03
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2817.98701349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1227 1.2535 1.3008 2.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7759 -182.3224 -215.3777 -8.2667 -0.2369 -9.7909

JOB |

Energies

Energy Value Units
SCF Done: -2817.98701349 Eh
Zero-point correction 0.363815 Eh
Thermal correction to Energy 0.391299 Eh
Thermal correction to Enthalpy 0.392243 Eh
Thermal correction to Gibbs Free Energy 0.305112 Eh
Sum of electronic and zero-point Energies -2817.623199 Eh
Sum of electronic and thermal Energies -2817.595714 Eh
Sum of electronic and thermal Enthalpies -2817.594770 Eh
Sum of electronic and thermal Free Energies -2817.681901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1227 1.2535 1.3008 2.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7760 -182.3225 -215.3778 -8.2667 -0.2369 -9.7908

JOB |

Energies

Energy Value Units
SCF Done: -2819.84999256 Eh

Energy Value Units
HF -2819.8499926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0615 1.0443 1.1683 1.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0751 -184.6791 -215.6109 -7.9736 -0.2261 -9.7899

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