GENERAL INFO

Title: /heptacene-TTF cat_Hp-TTF-OH2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521732
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3124.71001051 Eh

Spin

S^2

S**2 before annihilation = 0.7862

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5327 6.8514 4.1525 8.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6423 -175.2271 -229.5907 -8.1522 -6.1004 4.2429

JOB |

Energies

Energy Value Units
SCF Done: -3124.71001051 Eh
Zero-point correction 0.458325 Eh
Thermal correction to Energy 0.491030 Eh
Thermal correction to Enthalpy 0.491975 Eh
Thermal correction to Gibbs Free Energy 0.392585 Eh
Sum of electronic and zero-point Energies -3124.251685 Eh
Sum of electronic and thermal Energies -3124.218980 Eh
Sum of electronic and thermal Enthalpies -3124.218036 Eh
Sum of electronic and thermal Free Energies -3124.317426 Eh

Spin

S^2

S**2 before annihilation = 0.7862

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5327 6.8514 4.1525 8.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6423 -175.2271 -229.5907 -8.1522 -6.1004 4.2429

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