GENERAL INFO

Title: /anthracene-TTF dicat_An-TTF-OH2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521690
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C20H12O2S4
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: -2510.47262152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7587 -1.0960 -1.5457 3.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
48.4860 -129.9260 -157.2289 -7.3747 -9.6393 3.0427

JOB |

Energies

Energy Value Units
SCF Done: -2510.47262152 Eh
Zero-point correction 0.270451 Eh
Thermal correction to Energy 0.292213 Eh
Thermal correction to Enthalpy 0.293157 Eh
Thermal correction to Gibbs Free Energy 0.217769 Eh
Sum of electronic and zero-point Energies -2510.202170 Eh
Sum of electronic and thermal Energies -2510.180409 Eh
Sum of electronic and thermal Enthalpies -2510.179465 Eh
Sum of electronic and thermal Free Energies -2510.254853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7587 -1.0960 -1.5457 3.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
48.4861 -129.9260 -157.2289 -7.3747 -9.6393 3.0427

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