GENERAL INFO

Title: /pentacene-TTF cat_Pn-TTF_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521789
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C28H16S4
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2667.48422205 Eh

Spin

S^2

S**2 before annihilation = 0.7827

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 4.1058 4.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5836 -125.5350 -187.0674 -0.0009 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2667.48422205 Eh
Zero-point correction 0.353734 Eh
Thermal correction to Energy 0.378526 Eh
Thermal correction to Enthalpy 0.379470 Eh
Thermal correction to Gibbs Free Energy 0.297278 Eh
Sum of electronic and zero-point Energies -2667.130488 Eh
Sum of electronic and thermal Energies -2667.105696 Eh
Sum of electronic and thermal Enthalpies -2667.104752 Eh
Sum of electronic and thermal Free Energies -2667.186944 Eh

Spin

S^2

S**2 before annihilation = 0.7827

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 4.1058 4.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5835 -125.5350 -187.0674 -0.0009 -0.0006 0.0000

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