GENERAL INFO

Title: /heptacene-TTF N_Hp-TTF_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521753
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C36H20S4
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: -2974.66876961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 2.5182 2.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7342 -220.9136 -247.8621 0.0001 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2974.66876961 Eh
Zero-point correction 0.448609 Eh
Thermal correction to Energy 0.478839 Eh
Thermal correction to Enthalpy 0.479783 Eh
Thermal correction to Gibbs Free Energy 0.386158 Eh
Sum of electronic and zero-point Energies -2974.220160 Eh
Sum of electronic and thermal Energies -2974.189931 Eh
Sum of electronic and thermal Enthalpies -2974.188987 Eh
Sum of electronic and thermal Free Energies -2974.282612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 2.5182 2.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7339 -220.9135 -247.8621 0.0001 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2976.66614240 Eh

Energy Value Units
HF -2976.6661424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 2.3757 2.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4432 -221.9523 -248.3306 0.0001 -0.0003 0.0000

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