GENERAL INFO

Title: /pentacene-TTF dicat_Pn-TTF-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521791
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sarfraz, Iqra
Formula: C30H14N2S4
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: -2851.36626047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5205 0.0002 -0.0003 11.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5732 -124.9954 -220.8218 -0.0004 0.0037 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -2851.36626047 Eh
Zero-point correction 0.352552 Eh
Thermal correction to Energy 0.381062 Eh
Thermal correction to Enthalpy 0.382006 Eh
Thermal correction to Gibbs Free Energy 0.289375 Eh
Sum of electronic and zero-point Energies -2851.013708 Eh
Sum of electronic and thermal Energies -2850.985198 Eh
Sum of electronic and thermal Enthalpies -2850.984254 Eh
Sum of electronic and thermal Free Energies -2851.076886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5205 0.0002 -0.0003 11.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5732 -124.9954 -220.8218 -0.0004 0.0037 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -2853.26323185 Eh

Energy Value Units
HF -2853.2632319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8576 0.0003 -0.0003 11.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4046 -122.0255 -218.3631 -0.0003 0.0036 -0.0030

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