GENERAL INFO

Title: /pentacene-TTF N_Pn-TTF-OH2-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521798
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3002.24413186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3527 1.0846 -3.5464 8.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9051 -227.7150 -252.6072 8.0251 39.3009 2.9514

JOB |

Energies

Energy Value Units
SCF Done: -3002.24413186 Eh
Zero-point correction 0.361824 Eh
Thermal correction to Energy 0.393019 Eh
Thermal correction to Enthalpy 0.393963 Eh
Thermal correction to Gibbs Free Energy 0.297910 Eh
Sum of electronic and zero-point Energies -3001.882308 Eh
Sum of electronic and thermal Energies -3001.851113 Eh
Sum of electronic and thermal Enthalpies -3001.850169 Eh
Sum of electronic and thermal Free Energies -3001.946222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3527 1.0846 -3.5463 8.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9051 -227.7150 -252.6072 8.0251 39.3009 2.9514

JOB |

Energies

Energy Value Units
SCF Done: -3004.31528189 Eh

Energy Value Units
HF -3004.3152819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5630 1.0241 -4.0223 8.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.2574 -228.0191 -253.7930 7.7471 40.4347 2.8436

Report data Creative Commons License
This HTML file Creative Commons License