GENERAL INFO

Title: /anthracene-TTF N_An-TTF-OH-CN-trans_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521702
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C21H11NOS4
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: -2528.01824070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3301 1.2377 0.0837 4.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5082 -171.3598 -177.9322 21.5721 -23.6767 3.8619

JOB |

Energies

Energy Value Units
SCF Done: -2528.01824070 Eh
Zero-point correction 0.263314 Eh
Thermal correction to Energy 0.285975 Eh
Thermal correction to Enthalpy 0.286919 Eh
Thermal correction to Gibbs Free Energy 0.210150 Eh
Sum of electronic and zero-point Energies -2527.754927 Eh
Sum of electronic and thermal Energies -2527.732265 Eh
Sum of electronic and thermal Enthalpies -2527.731321 Eh
Sum of electronic and thermal Free Energies -2527.808090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3301 1.2377 0.0837 4.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5081 -171.3598 -177.9322 21.5721 -23.6767 3.8619

JOB |

Energies

Energy Value Units
SCF Done: -2529.57698851 Eh

Energy Value Units
HF -2529.5769885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5054 1.3864 -0.2485 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4737 -171.3456 -178.7613 22.2239 -24.4042 4.2286

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