GENERAL INFO

Title: /nonacene-TTF N_Nn-TTF-OH2-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521822
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3616.14145730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1400 -5.6937 -0.2866 5.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.8081 -378.1326 -306.7004 0.9340 7.9782 -25.1817

JOB |

Energies

Energy Value Units
SCF Done: -3616.14145730 Eh
Zero-point correction 0.550226 Eh
Thermal correction to Energy 0.592190 Eh
Thermal correction to Enthalpy 0.593135 Eh
Thermal correction to Gibbs Free Energy 0.472739 Eh
Sum of electronic and zero-point Energies -3615.591231 Eh
Sum of electronic and thermal Energies -3615.549267 Eh
Sum of electronic and thermal Enthalpies -3615.548323 Eh
Sum of electronic and thermal Free Energies -3615.668718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1400 -5.6937 -0.2866 5.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.8081 -378.1326 -306.7004 0.9340 7.9783 -25.1817

JOB |

Energies

Energy Value Units
SCF Done: -3618.84644227 Eh

Energy Value Units
HF -3618.8464423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0688 -6.2617 -0.6821 6.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.8455 -382.7780 -308.3434 0.9358 7.6511 -26.0978

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