GENERAL INFO

Title: /anthracene-TTF cat_An-TTF-OH2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521680
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2510.79321237 Eh

Spin

S^2

S**2 before annihilation = 0.7886

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3557 -1.3435 3.7120 3.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2392 -139.2668 -150.7011 5.6577 0.0875 -5.1656

JOB |

Energies

Energy Value Units
SCF Done: -2510.79321237 Eh
Zero-point correction 0.269283 Eh
Thermal correction to Energy 0.291107 Eh
Thermal correction to Enthalpy 0.292051 Eh
Thermal correction to Gibbs Free Energy 0.217148 Eh
Sum of electronic and zero-point Energies -2510.523930 Eh
Sum of electronic and thermal Energies -2510.502106 Eh
Sum of electronic and thermal Enthalpies -2510.501161 Eh
Sum of electronic and thermal Free Energies -2510.576065 Eh

Spin

S^2

S**2 before annihilation = 0.7886

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3557 -1.3435 3.7120 3.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2392 -139.2668 -150.7011 5.6577 0.0875 -5.1656

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