GENERAL INFO

Title: /nonacene-TTF N_Nn-TTF-OH2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521823
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C44H24O2S4
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: -3431.88321131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1001 1.8474 0.9342 2.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.2125 -274.6798 -291.3686 -8.3407 1.8780 -24.1091

JOB |

Energies

Energy Value Units
SCF Done: -3431.88321131 Eh
Zero-point correction 0.552892 Eh
Thermal correction to Energy 0.591052 Eh
Thermal correction to Enthalpy 0.591996 Eh
Thermal correction to Gibbs Free Energy 0.480789 Eh
Sum of electronic and zero-point Energies -3431.330320 Eh
Sum of electronic and thermal Energies -3431.292160 Eh
Sum of electronic and thermal Enthalpies -3431.291215 Eh
Sum of electronic and thermal Free Energies -3431.402423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1001 1.8474 0.9342 2.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.2126 -274.6798 -291.3686 -8.3407 1.8780 -24.1091

JOB |

Energies

Energy Value Units
SCF Done: -3434.37999201 Eh

Energy Value Units
HF -3434.379992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0385 1.5945 0.8756 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0896 -277.1493 -292.0126 -8.0312 1.8301 -23.5653

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