GENERAL INFO

Title: /heptacene-TTF dicat_Hp-TTF_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521747
Program: Gaussian 16 ES64L-G16RevC.02
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2974.09746075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3783 -47.6510 -244.0834 0.0024 -0.0012 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2974.09746075 Eh
Zero-point correction 0.449426 Eh
Thermal correction to Energy 0.479492 Eh
Thermal correction to Enthalpy 0.480436 Eh
Thermal correction to Gibbs Free Energy 0.385013 Eh
Sum of electronic and zero-point Energies -2973.648035 Eh
Sum of electronic and thermal Energies -2973.617969 Eh
Sum of electronic and thermal Enthalpies -2973.617025 Eh
Sum of electronic and thermal Free Energies -2973.712448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3783 -47.6510 -244.0834 0.0024 -0.0012 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2976.10463130 Eh

Energy Value Units
HF -2976.1046313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2603 -46.1801 -241.1206 0.0024 -0.0013 -0.0002

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