GENERAL INFO

Title: /nonacene-TTF cat_Nn-TTF-OH2-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521805
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C46H22N2O2S4
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3615.90452681 Eh

Spin

S^2

S**2 before annihilation = 0.8528

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2672 -11.7220 4.4631 12.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5868 -330.7447 -259.8192 -1.4662 10.1508 -54.1024

JOB |

Energies

Energy Value Units
SCF Done: -3615.90452681 Eh
Zero-point correction 0.549512 Eh
Thermal correction to Energy 0.591491 Eh
Thermal correction to Enthalpy 0.592436 Eh
Thermal correction to Gibbs Free Energy 0.471311 Eh
Sum of electronic and zero-point Energies -3615.355015 Eh
Sum of electronic and thermal Energies -3615.313035 Eh
Sum of electronic and thermal Enthalpies -3615.312091 Eh
Sum of electronic and thermal Free Energies -3615.433216 Eh

Spin

S^2

S**2 before annihilation = 0.8528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2672 -11.7220 4.4631 12.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5868 -330.7447 -259.8192 -1.4662 10.1508 -54.1024

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