GENERAL INFO

Title: /pentacene-TTF dicat_Pn-TTF_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521796
Program: Gaussian 16 ES64L-G16RevC.02
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2667.15071597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0000 0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4977 -5.9627 -195.5834 -0.0167 0.0075 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2667.15071597 Eh
Zero-point correction 0.355635 Eh
Thermal correction to Energy 0.380210 Eh
Thermal correction to Enthalpy 0.381155 Eh
Thermal correction to Gibbs Free Energy 0.298669 Eh
Sum of electronic and zero-point Energies -2666.795081 Eh
Sum of electronic and thermal Energies -2666.770506 Eh
Sum of electronic and thermal Enthalpies -2666.769561 Eh
Sum of electronic and thermal Free Energies -2666.852047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0000 0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4977 -5.9627 -195.5834 -0.0167 0.0075 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2668.84114806 Eh

Energy Value Units
HF -2668.8411481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0000 0.0015 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2569 -4.3137 -192.6563 -0.0166 0.0081 -0.0002

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