GENERAL INFO

Title: /pentacene-TTF dicat_Pn-TTF-OH2-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521792
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C30H14N2O2S4
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: -3001.64172133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7048 1.0102 -1.5764 9.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5108 -136.3073 -231.0426 7.9633 -10.5759 -2.7605

JOB |

Energies

Energy Value Units
SCF Done: -3001.64172133 Eh
Zero-point correction 0.361330 Eh
Thermal correction to Energy 0.392549 Eh
Thermal correction to Enthalpy 0.393493 Eh
Thermal correction to Gibbs Free Energy 0.295164 Eh
Sum of electronic and zero-point Energies -3001.280392 Eh
Sum of electronic and thermal Energies -3001.249172 Eh
Sum of electronic and thermal Enthalpies -3001.248228 Eh
Sum of electronic and thermal Free Energies -3001.346557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7048 1.0102 -1.5764 9.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5108 -136.3073 -231.0426 7.9632 -10.5759 -2.7605

JOB |

Energies

Energy Value Units
SCF Done: -3003.71938224 Eh

Energy Value Units
HF -3003.7193822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9382 0.9397 -1.4842 10.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6118 -133.2858 -228.5586 7.4818 -10.0867 -2.6412

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