GENERAL INFO

Title: /pentacene-TTF N_Pn-TTF-OH-CN-trans_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521801
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C29H15NOS4
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: -2834.98484984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2151 -2.9307 0.0415 4.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1016 -203.1897 -223.8042 14.9017 17.8355 -23.2777

JOB |

Energies

Energy Value Units
SCF Done: -2834.98484984 Eh
Zero-point correction 0.358294 Eh
Thermal correction to Energy 0.386257 Eh
Thermal correction to Enthalpy 0.387201 Eh
Thermal correction to Gibbs Free Energy 0.298595 Eh
Sum of electronic and zero-point Energies -2834.626556 Eh
Sum of electronic and thermal Energies -2834.598593 Eh
Sum of electronic and thermal Enthalpies -2834.597649 Eh
Sum of electronic and thermal Free Energies -2834.686254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2151 -2.9307 0.0415 4.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1017 -203.1897 -223.8042 14.9016 17.8355 -23.2777

JOB |

Energies

Energy Value Units
SCF Done: -2836.86063793 Eh

Energy Value Units
HF -2836.8606379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3994 -3.0341 -0.3300 4.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3537 -204.9735 -225.0729 16.5560 18.5384 -23.8648

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