GENERAL INFO

Title: captafol_trans_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400566
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4NO2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2830.99369088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3611 -1.7721 0.3195 6.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6994 -153.7391 -140.2598 -7.4417 -1.1658 -3.5584

JOB |

Energies

Energy Value Units
SCF Done: -2830.99369088 Eh
Zero-point correction 0.179855 Eh
Thermal correction to Energy 0.197533 Eh
Thermal correction to Enthalpy 0.198477 Eh
Thermal correction to Gibbs Free Energy 0.132458 Eh
Sum of electronic and zero-point Energies -2830.813836 Eh
Sum of electronic and thermal Energies -2830.796158 Eh
Sum of electronic and thermal Enthalpies -2830.795214 Eh
Sum of electronic and thermal Free Energies -2830.861233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3611 -1.7721 0.3195 6.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6994 -153.7391 -140.2598 -7.4417 -1.1658 -3.5584

JOB |

Energies

Energy Value Units
SCF Done: -2830.99369088 Eh

Energy Value Units
HF -2830.9936909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3611 -1.7721 0.3195 6.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6994 -153.7391 -140.2598 -7.4417 -1.1658 -3.5584

JOB |

Energies

Energy Value Units
SCF Done: -2830.99369088 Eh

Energy Value Units
HF -2830.9936909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3611 -1.7721 0.3195 6.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6994 -153.7391 -140.2598 -7.4417 -1.1658 -3.5584

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2831.06027221 Eh

Energy Value Units
HF -2831.0602722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2132 -1.7364 0.3175 6.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9775 -152.8949 -139.3707 -7.3158 -1.3267 -3.4515

Report data Creative Commons License
This HTML file Creative Commons License