GENERAL INFO

Title: /nonacene-TTF cat_Nn-TTF-OH-CN-cis_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521809
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C45H23NOS4
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: -3448.64832226 Eh

Spin

S^2

S**2 before annihilation = 0.8683

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7284 -9.3682 5.2216 11.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6220 -270.7817 -256.1799 17.8074 14.5591 -52.8541

JOB |

Energies

Energy Value Units
SCF Done: -3448.64832226 Eh
Zero-point correction 0.546423 Eh
Thermal correction to Energy 0.585037 Eh
Thermal correction to Enthalpy 0.585981 Eh
Thermal correction to Gibbs Free Energy 0.472476 Eh
Sum of electronic and zero-point Energies -3448.101899 Eh
Sum of electronic and thermal Energies -3448.063286 Eh
Sum of electronic and thermal Enthalpies -3448.062342 Eh
Sum of electronic and thermal Free Energies -3448.175846 Eh

Spin

S^2

S**2 before annihilation = 0.8683

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7284 -9.3682 5.2216 11.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6219 -270.7817 -256.1799 17.8075 14.5591 -52.8541

Report data Creative Commons License
This HTML file Creative Commons License