GENERAL INFO

Title: /benzene-TTF dicat_Bz-TTF_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521775
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2053.23558000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0004 0.0019 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
82.3768 -92.1300 -113.8133 0.0059 -0.0026 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -2053.23558000 Eh
Zero-point correction 0.167066 Eh
Thermal correction to Energy 0.180619 Eh
Thermal correction to Enthalpy 0.181563 Eh
Thermal correction to Gibbs Free Energy 0.123992 Eh
Sum of electronic and zero-point Energies -2053.068514 Eh
Sum of electronic and thermal Energies -2053.054961 Eh
Sum of electronic and thermal Enthalpies -2053.054017 Eh
Sum of electronic and thermal Free Energies -2053.111588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0004 0.0019 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
82.3768 -92.1300 -113.8133 0.0059 -0.0026 -0.0059

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