GENERAL INFO

Title: /heptacene-TTF N_Hp-TTF-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521748
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C38H18N2S4
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: -3158.92594608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -6.8956 -0.6293 6.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2699 -314.4379 -260.6850 -0.0035 -0.0012 -33.1814

JOB |

Energies

Energy Value Units
SCF Done: -3158.92594608 Eh
Zero-point correction 0.446676 Eh
Thermal correction to Energy 0.480610 Eh
Thermal correction to Enthalpy 0.481554 Eh
Thermal correction to Gibbs Free Energy 0.379039 Eh
Sum of electronic and zero-point Energies -3158.479270 Eh
Sum of electronic and thermal Energies -3158.445336 Eh
Sum of electronic and thermal Enthalpies -3158.444392 Eh
Sum of electronic and thermal Free Energies -3158.546907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -6.8956 -0.6293 6.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2699 -314.4379 -260.6850 -0.0035 -0.0012 -33.1815

JOB |

Energies

Energy Value Units
SCF Done: -3161.13160653 Eh

Energy Value Units
HF -3161.1316065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -7.3989 -0.8961 7.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5677 -318.7378 -261.0957 -0.0038 -0.0011 -34.1224

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