GENERAL INFO

Title: /nonacene-TTF dicat_Nn-TTF_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521820
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sarfraz, Iqra
Formula: C44H24S4
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3281.05264653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -11.6921 4.2568 12.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
49.1710 -146.0262 -274.3309 0.0030 0.0041 -20.5409

JOB |

Energies

Energy Value Units
SCF Done: -3281.05264653 Eh
Zero-point correction 0.544070 Eh
Thermal correction to Energy 0.579483 Eh
Thermal correction to Enthalpy 0.580427 Eh
Thermal correction to Gibbs Free Energy 0.473492 Eh
Sum of electronic and zero-point Energies -3280.508576 Eh
Sum of electronic and thermal Energies -3280.473163 Eh
Sum of electronic and thermal Enthalpies -3280.472219 Eh
Sum of electronic and thermal Free Energies -3280.579155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -11.6921 4.2568 12.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
49.1710 -146.0262 -274.3309 0.0030 0.0041 -20.5409

JOB |

Energies

Energy Value Units
SCF Done: -3283.37431844 Eh

Energy Value Units
HF -3283.3743184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -11.6030 4.1630 12.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
52.4937 -144.7079 -271.9614 0.0030 0.0041 -20.5137

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