GENERAL INFO

Title: /nonacene-TTF dicat_Nn-TTF-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521815
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C46H22N2S4
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: -3465.29126157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0253 -22.3478 -2.2947 22.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
58.1489 -231.7737 -283.8208 0.2401 -0.3924 68.7667

JOB |

Energies

Energy Value Units
SCF Done: -3465.29126157 Eh
Zero-point correction 0.541560 Eh
Thermal correction to Energy 0.580858 Eh
Thermal correction to Enthalpy 0.581802 Eh
Thermal correction to Gibbs Free Energy 0.465447 Eh
Sum of electronic and zero-point Energies -3464.749702 Eh
Sum of electronic and thermal Energies -3464.710404 Eh
Sum of electronic and thermal Enthalpies -3464.709460 Eh
Sum of electronic and thermal Free Energies -3464.825815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0252 -22.3478 -2.2947 22.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
58.1489 -231.7736 -283.8207 0.2401 -0.3924 68.7667

JOB |

Energies

Energy Value Units
SCF Done: -3467.82056084 Eh

Energy Value Units
HF -3467.8205608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 -22.5777 -2.0582 22.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
61.3557 -233.1185 -281.6438 0.2556 -0.4027 69.7171

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