GENERAL INFO

Title: /heptacene-TTF N_Hp-TTF-OH2-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521749
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3309.19673526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1396 -5.2821 -2.0305 5.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9615 -313.6962 -282.2591 1.9342 -7.2974 -37.1993

JOB |

Energies

Energy Value Units
SCF Done: -3309.19673526 Eh
Zero-point correction 0.456361 Eh
Thermal correction to Energy 0.492844 Eh
Thermal correction to Enthalpy 0.493788 Eh
Thermal correction to Gibbs Free Energy 0.385981 Eh
Sum of electronic and zero-point Energies -3308.740374 Eh
Sum of electronic and thermal Energies -3308.703892 Eh
Sum of electronic and thermal Enthalpies -3308.702947 Eh
Sum of electronic and thermal Free Energies -3308.810754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1396 -5.2821 -2.0305 5.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9615 -313.6962 -282.2592 1.9341 -7.2974 -37.1993

JOB |

Energies

Energy Value Units
SCF Done: -3311.58484605 Eh

Energy Value Units
HF -3311.5848461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0696 -5.6826 -2.5736 6.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.1242 -317.2617 -284.2860 1.8144 -7.0209 -38.5901

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