GENERAL INFO

Title: /benzene-TTF cat_Bz-TTF-OH-CN-cis_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521760
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C13H7NOS4
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: -2220.82725542 Eh

Spin

S^2

S**2 before annihilation = 0.7950

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4088 1.3322 0.2806 6.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7756 -111.0908 -138.4447 -27.1943 1.8654 -0.7165

JOB |

Energies

Energy Value Units
SCF Done: -2220.82725542 Eh
Zero-point correction 0.168496 Eh
Thermal correction to Energy 0.186086 Eh
Thermal correction to Enthalpy 0.187030 Eh
Thermal correction to Gibbs Free Energy 0.119495 Eh
Sum of electronic and zero-point Energies -2220.658759 Eh
Sum of electronic and thermal Energies -2220.641170 Eh
Sum of electronic and thermal Enthalpies -2220.640226 Eh
Sum of electronic and thermal Free Energies -2220.707760 Eh

Spin

S^2

S**2 before annihilation = 0.7950

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4088 1.3322 0.2806 6.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7757 -111.0908 -138.4447 -27.1943 1.8654 -0.7165

Report data Creative Commons License
This HTML file Creative Commons License