GENERAL INFO

Title: /nonacene-TTF dicat_Nn-TTF-OH2-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521816
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3615.56685016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4086 -20.9654 1.4123 21.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
40.4313 -232.5907 -293.1089 4.4167 -3.7098 -75.7509

JOB |

Energies

Energy Value Units
SCF Done: -3615.56685016 Eh
Zero-point correction 0.550475 Eh
Thermal correction to Energy 0.592422 Eh
Thermal correction to Enthalpy 0.593366 Eh
Thermal correction to Gibbs Free Energy 0.472167 Eh
Sum of electronic and zero-point Energies -3615.016375 Eh
Sum of electronic and thermal Energies -3614.974428 Eh
Sum of electronic and thermal Enthalpies -3614.973484 Eh
Sum of electronic and thermal Free Energies -3615.094683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4085 -20.9654 1.4123 21.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
40.4315 -232.5908 -293.1090 4.4167 -3.7100 -75.7509

JOB |

Energies

Energy Value Units
SCF Done: -3618.27670547 Eh

Energy Value Units
HF -3618.2767055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3593 -21.1426 1.0150 21.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
43.8971 -234.1393 -291.6616 4.2125 -3.3968 -76.4001

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