GENERAL INFO

Title: /pentacene-TTF cat_Pn-TTF-OH2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521722
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2817.75702696 Eh

Spin

S^2

S**2 before annihilation = 0.7741

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 5.8815 2.2437 6.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6973 -122.0222 -198.9100 -10.0408 -0.8580 -4.8063

JOB |

Energies

Energy Value Units
SCF Done: -2817.75702696 Eh
Zero-point correction 0.364175 Eh
Thermal correction to Energy 0.391479 Eh
Thermal correction to Enthalpy 0.392423 Eh
Thermal correction to Gibbs Free Energy 0.305251 Eh
Sum of electronic and zero-point Energies -2817.392852 Eh
Sum of electronic and thermal Energies -2817.365548 Eh
Sum of electronic and thermal Enthalpies -2817.364604 Eh
Sum of electronic and thermal Free Energies -2817.451776 Eh

Spin

S^2

S**2 before annihilation = 0.7741

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 5.8816 2.2437 6.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6974 -122.0223 -198.9101 -10.0408 -0.8580 -4.8063

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