GENERAL INFO

Title: /anthracene-TTF dicat_An-TTF_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521696
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C20H12S4
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: -2360.19691530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0004 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
37.7376 -119.8193 -146.9756 -0.0006 -0.0001 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -2360.19691530 Eh
Zero-point correction 0.261656 Eh
Thermal correction to Energy 0.280710 Eh
Thermal correction to Enthalpy 0.281654 Eh
Thermal correction to Gibbs Free Energy 0.211927 Eh
Sum of electronic and zero-point Energies -2359.935259 Eh
Sum of electronic and thermal Energies -2359.916205 Eh
Sum of electronic and thermal Enthalpies -2359.915261 Eh
Sum of electronic and thermal Free Energies -2359.984988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0004 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
37.7376 -119.8193 -146.9756 -0.0006 -0.0001 -0.0059

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