GENERAL INFO

Title: /heptacene-TTF N_Hp-TTF-OH2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521750
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C36H20O2S4
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: -3124.93957816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1802 0.1784 3.3268 3.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2546 -241.2478 -247.7502 5.8527 5.2592 -4.7219

JOB |

Energies

Energy Value Units
SCF Done: -3124.93957816 Eh
Zero-point correction 0.458507 Eh
Thermal correction to Energy 0.491250 Eh
Thermal correction to Enthalpy 0.492194 Eh
Thermal correction to Gibbs Free Energy 0.393312 Eh
Sum of electronic and zero-point Energies -3124.481071 Eh
Sum of electronic and thermal Energies -3124.448328 Eh
Sum of electronic and thermal Enthalpies -3124.447384 Eh
Sum of electronic and thermal Free Energies -3124.546267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1802 0.1784 3.3268 3.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2547 -241.2478 -247.7502 5.8527 5.2592 -4.7218

JOB |

Energies

Energy Value Units
SCF Done: -3127.11944702 Eh

Energy Value Units
HF -3127.119447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1094 0.0170 3.0821 3.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8351 -242.8469 -248.6288 5.5923 5.0906 -5.1579

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