GENERAL INFO

Title: /benzene-TTF cat_Bz-TTF_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521763
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C12H8S4
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: -2053.57474429 Eh

Spin

S^2

S**2 before annihilation = 0.7889

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0000 0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.3357 -100.5933 -124.1154 0.0001 0.0020 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2053.57474429 Eh
Zero-point correction 0.165859 Eh
Thermal correction to Energy 0.179802 Eh
Thermal correction to Enthalpy 0.180746 Eh
Thermal correction to Gibbs Free Energy 0.122254 Eh
Sum of electronic and zero-point Energies -2053.408885 Eh
Sum of electronic and thermal Energies -2053.394943 Eh
Sum of electronic and thermal Enthalpies -2053.393998 Eh
Sum of electronic and thermal Free Energies -2053.452491 Eh

Spin

S^2

S**2 before annihilation = 0.7889

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0000 0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.3357 -100.5933 -124.1154 0.0001 0.0020 0.0009

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