GENERAL INFO

Title: /pentacene-TTF N_Pn-TTF-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521797
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C30H14N2S4
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: -2851.97461316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 6.7938 -1.4772 6.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6386 -259.9122 -224.8346 0.0162 -0.0084 33.4299

JOB |

Energies

Energy Value Units
SCF Done: -2851.97461316 Eh
Zero-point correction 0.352484 Eh
Thermal correction to Energy 0.381003 Eh
Thermal correction to Enthalpy 0.381947 Eh
Thermal correction to Gibbs Free Energy 0.291768 Eh
Sum of electronic and zero-point Energies -2851.622129 Eh
Sum of electronic and thermal Energies -2851.593611 Eh
Sum of electronic and thermal Enthalpies -2851.592666 Eh
Sum of electronic and thermal Free Energies -2851.682845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 6.7938 -1.4772 6.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6387 -259.9122 -224.8346 0.0163 -0.0084 33.4299

JOB |

Energies

Energy Value Units
SCF Done: -2853.86326344 Eh

Energy Value Units
HF -2853.8632634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 7.2460 -1.7952 7.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9771 -263.5642 -225.2882 0.0174 -0.0086 34.6179

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