GENERAL INFO

Title: /heptacene-TTF dicat_Hp-TTF-OH2-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521741
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C38H18N2O2S4
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: -3308.60777981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6890 -20.3031 0.9204 20.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5790 -174.0613 -255.3650 -5.4116 4.9883 -63.5199

JOB |

Energies

Energy Value Units
SCF Done: -3308.60777981 Eh
Zero-point correction 0.456179 Eh
Thermal correction to Energy 0.492720 Eh
Thermal correction to Enthalpy 0.493665 Eh
Thermal correction to Gibbs Free Energy 0.384843 Eh
Sum of electronic and zero-point Energies -3308.151601 Eh
Sum of electronic and thermal Energies -3308.115059 Eh
Sum of electronic and thermal Enthalpies -3308.114115 Eh
Sum of electronic and thermal Free Energies -3308.222937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6890 -20.3031 0.9204 20.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5791 -174.0613 -255.3650 -5.4116 4.9883 -63.5199

JOB |

Energies

Energy Value Units
SCF Done: -3311.00077946 Eh

Energy Value Units
HF -3311.0007795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6349 -20.5292 0.5162 20.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0354 -175.8039 -253.5274 -5.0696 4.7126 -64.1134

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