GENERAL INFO

Title: /heptacene-TTF cat_Hp-TTF-OH2-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521730
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C38H18N2O2S4
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: -3308.95659679 Eh

Spin

S^2

S**2 before annihilation = 0.7855

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6250 -13.1027 1.9743 13.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9552 -261.2837 -242.1188 4.8235 -9.4640 -59.6880

JOB |

Energies

Energy Value Units
SCF Done: -3308.95659679 Eh
Zero-point correction 0.455845 Eh
Thermal correction to Energy 0.492428 Eh
Thermal correction to Enthalpy 0.493373 Eh
Thermal correction to Gibbs Free Energy 0.384496 Eh
Sum of electronic and zero-point Energies -3308.500751 Eh
Sum of electronic and thermal Energies -3308.464168 Eh
Sum of electronic and thermal Enthalpies -3308.463224 Eh
Sum of electronic and thermal Free Energies -3308.572101 Eh

Spin

S^2

S**2 before annihilation = 0.7855

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6250 -13.1027 1.9743 13.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9552 -261.2837 -242.1188 4.8235 -9.4640 -59.6880

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