GENERAL INFO

Title: /heptacene-TTF cat_Hp-TTF-OH-CN-cis_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521734
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C37H19NOS4
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3141.70031389 Eh

Spin

S^2

S**2 before annihilation = 0.7905

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4274 -10.4844 3.3216 11.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8328 -208.4917 -233.6063 -14.8663 -15.7839 -47.9732

JOB |

Energies

Energy Value Units
SCF Done: -3141.70031389 Eh
Zero-point correction 0.452835 Eh
Thermal correction to Energy 0.485998 Eh
Thermal correction to Enthalpy 0.486942 Eh
Thermal correction to Gibbs Free Energy 0.385834 Eh
Sum of electronic and zero-point Energies -3141.247479 Eh
Sum of electronic and thermal Energies -3141.214316 Eh
Sum of electronic and thermal Enthalpies -3141.213372 Eh
Sum of electronic and thermal Free Energies -3141.314480 Eh

Spin

S^2

S**2 before annihilation = 0.7905

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4274 -10.4844 3.3216 11.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8328 -208.4917 -233.6063 -14.8663 -15.7839 -47.9732

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