GENERAL INFO

Title: /anthracene-TTF N_An-TTF-OH-CN-cis_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521701
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: -2528.01820458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2626 2.6929 -1.0204 5.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2275 -181.6423 -171.1095 20.8815 19.8883 -8.7729

JOB |

Energies

Energy Value Units
SCF Done: -2528.01820458 Eh
Zero-point correction 0.263673 Eh
Thermal correction to Energy 0.286268 Eh
Thermal correction to Enthalpy 0.287212 Eh
Thermal correction to Gibbs Free Energy 0.210646 Eh
Sum of electronic and zero-point Energies -2527.754531 Eh
Sum of electronic and thermal Energies -2527.731937 Eh
Sum of electronic and thermal Enthalpies -2527.730993 Eh
Sum of electronic and thermal Free Energies -2527.807558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2626 2.6929 -1.0204 5.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2275 -181.6424 -171.1095 20.8815 19.8883 -8.7729

JOB |

Energies

Energy Value Units
SCF Done: -2529.57693977 Eh

Energy Value Units
HF -2529.5769398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4291 2.9374 -0.7442 5.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0457 -182.1584 -171.5298 21.7207 20.4044 -9.4447

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