GENERAL INFO

Title: /heptacene-TTF N_Hp-TTF-OH-CN-trans_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521752
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C37H19NOS4
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: -3141.93619967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0552 -3.7517 0.2795 4.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4932 -259.1269 -266.3110 19.7668 8.8955 -31.6374

JOB |

Energies

Energy Value Units
SCF Done: -3141.93619967 Eh
Zero-point correction 0.452696 Eh
Thermal correction to Energy 0.486027 Eh
Thermal correction to Enthalpy 0.486972 Eh
Thermal correction to Gibbs Free Energy 0.386224 Eh
Sum of electronic and zero-point Energies -3141.483504 Eh
Sum of electronic and thermal Energies -3141.450172 Eh
Sum of electronic and thermal Enthalpies -3141.449228 Eh
Sum of electronic and thermal Free Energies -3141.549975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0552 -3.7517 0.2795 4.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4930 -259.1268 -266.3110 19.7668 8.8955 -31.6375

JOB |

Energies

Energy Value Units
SCF Done: -3144.12897703 Eh

Energy Value Units
HF -3144.128977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1917 -3.9371 -0.0981 4.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.8430 -262.0641 -267.8746 20.9119 9.3397 -32.4515

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