GENERAL INFO

Title: /anthracene-TTF cat_An-TTF-OH2-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521678
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C22H10N2O2S4
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: -2695.03303860 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0720 -1.7986 0.8856 13.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4944 -162.8394 -175.1706 7.9382 44.1622 6.7947

JOB |

Energies

Energy Value Units
SCF Done: -2695.03303860 Eh
Zero-point correction 0.266715 Eh
Thermal correction to Energy 0.292534 Eh
Thermal correction to Enthalpy 0.293478 Eh
Thermal correction to Gibbs Free Energy 0.208878 Eh
Sum of electronic and zero-point Energies -2694.766323 Eh
Sum of electronic and thermal Energies -2694.740505 Eh
Sum of electronic and thermal Enthalpies -2694.739561 Eh
Sum of electronic and thermal Free Energies -2694.824161 Eh

Spin

S^2

S**2 before annihilation = 0.7783

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0720 -1.7986 0.8856 13.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4944 -162.8394 -175.1706 7.9382 44.1622 6.7947

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