GENERAL INFO

Title: /nonacene-TTF N_Nn-TTF-OH-CN-cis_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521824
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C45H23NOS4
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: -3448.87998658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4035 -2.1758 -0.2227 2.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.4230 -326.6398 -311.0872 -20.0034 -1.5101 -19.6818

JOB |

Energies

Energy Value Units
SCF Done: -3448.87998658 Eh
Zero-point correction 0.546446 Eh
Thermal correction to Energy 0.585298 Eh
Thermal correction to Enthalpy 0.586242 Eh
Thermal correction to Gibbs Free Energy 0.472906 Eh
Sum of electronic and zero-point Energies -3448.333541 Eh
Sum of electronic and thermal Energies -3448.294689 Eh
Sum of electronic and thermal Enthalpies -3448.293745 Eh
Sum of electronic and thermal Free Energies -3448.407080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4035 -2.1758 -0.2227 2.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.4230 -326.6398 -311.0871 -20.0034 -1.5100 -19.6818

JOB |

Energies

Energy Value Units
SCF Done: -3451.39032775 Eh

Energy Value Units
HF -3451.3903277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6483 -2.5359 -0.4925 3.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.1264 -329.8207 -311.9379 -20.8626 -2.5265 -20.6440

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