GENERAL INFO

Title: /pentacene-TTF N_Pn-TTF_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521802
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2667.71735397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 2.3610 2.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9133 -181.7033 -203.3678 -0.0009 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2667.71735397 Eh
Zero-point correction 0.354176 Eh
Thermal correction to Energy 0.379058 Eh
Thermal correction to Enthalpy 0.380002 Eh
Thermal correction to Gibbs Free Energy 0.298425 Eh
Sum of electronic and zero-point Energies -2667.363178 Eh
Sum of electronic and thermal Energies -2667.338296 Eh
Sum of electronic and thermal Enthalpies -2667.337352 Eh
Sum of electronic and thermal Free Energies -2667.418929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 2.3610 2.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9133 -181.7033 -203.3679 -0.0009 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2669.39776001 Eh

Energy Value Units
HF -2669.39776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 2.2242 2.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2399 -182.6957 -203.6782 -0.0009 0.0000 -0.0000

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