GENERAL INFO

Title: /benzene-TTF N_Bz-TTF_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521787
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2053.77719503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1916 -114.9297 -128.9540 -0.0000 -0.0051 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2053.77719503 Eh
Zero-point correction 0.164488 Eh
Thermal correction to Energy 0.178949 Eh
Thermal correction to Enthalpy 0.179893 Eh
Thermal correction to Gibbs Free Energy 0.120785 Eh
Sum of electronic and zero-point Energies -2053.612707 Eh
Sum of electronic and thermal Energies -2053.598246 Eh
Sum of electronic and thermal Enthalpies -2053.597302 Eh
Sum of electronic and thermal Free Energies -2053.656410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1917 -114.9297 -128.9540 -0.0000 -0.0051 -0.0000

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