GENERAL INFO

Title: /nonacene-TTF dicat_Nn-TTF-OH-CN-cis_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521818
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3448.31091634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2852 -17.0026 -0.6810 17.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
47.7824 -191.4596 -292.8309 -20.5592 10.2441 36.2087

JOB |

Energies

Energy Value Units
SCF Done: -3448.31091634 Eh
Zero-point correction 0.547086 Eh
Thermal correction to Energy 0.585853 Eh
Thermal correction to Enthalpy 0.586797 Eh
Thermal correction to Gibbs Free Energy 0.472558 Eh
Sum of electronic and zero-point Energies -3447.763830 Eh
Sum of electronic and thermal Energies -3447.725064 Eh
Sum of electronic and thermal Enthalpies -3447.724120 Eh
Sum of electronic and thermal Free Energies -3447.838359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2851 -17.0026 -0.6810 17.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
47.7820 -191.4598 -292.8310 -20.5593 10.2442 36.2086

JOB |

Energies

Energy Value Units
SCF Done: -3450.82725465 Eh

Energy Value Units
HF -3450.8272547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3901 -17.0736 -0.5868 17.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
51.0617 -191.8958 -290.4638 -21.5085 10.6326 37.6063

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