GENERAL INFO

Title: /nonacene-TTF N_Nn-TTF_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521826
Program: Gaussian 16 ES64L-G16RevA.03
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3281.61353722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 2.6286 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.5144 -259.9070 -292.4995 -0.0000 0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -3281.61353722 Eh
Zero-point correction 0.542862 Eh
Thermal correction to Energy 0.578471 Eh
Thermal correction to Enthalpy 0.579415 Eh
Thermal correction to Gibbs Free Energy 0.473634 Eh
Sum of electronic and zero-point Energies -3281.070676 Eh
Sum of electronic and thermal Energies -3281.035067 Eh
Sum of electronic and thermal Enthalpies -3281.034122 Eh
Sum of electronic and thermal Free Energies -3281.139903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 2.6286 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.5145 -259.9071 -292.4995 -0.0000 0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -3283.92775837 Eh

Energy Value Units
HF -3283.9277584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 2.4836 2.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.6981 -260.9761 -293.1270 -0.0000 0.0000 0.0006

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