GENERAL INFO

Title: captafol_cis_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400582
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: -2830.99294081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6422 0.8013 -1.3493 5.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9893 -140.9740 -149.9613 2.9047 -1.8014 6.2472

JOB |

Energies

Energy Value Units
SCF Done: -2830.99294081 Eh
Zero-point correction 0.179517 Eh
Thermal correction to Energy 0.197293 Eh
Thermal correction to Enthalpy 0.198237 Eh
Thermal correction to Gibbs Free Energy 0.130774 Eh
Sum of electronic and zero-point Energies -2830.813423 Eh
Sum of electronic and thermal Energies -2830.795648 Eh
Sum of electronic and thermal Enthalpies -2830.794704 Eh
Sum of electronic and thermal Free Energies -2830.862167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6422 0.8013 -1.3493 5.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9894 -140.9740 -149.9613 2.9047 -1.8014 6.2472

JOB |

Energies

Energy Value Units
SCF Done: -2830.99294081 Eh

Energy Value Units
HF -2830.9929408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6422 0.8013 -1.3493 5.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9893 -140.9740 -149.9613 2.9047 -1.8014 6.2472

JOB |

Energies

Energy Value Units
SCF Done: -2830.99294081 Eh

Energy Value Units
HF -2830.9929408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6422 0.8013 -1.3493 5.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9893 -140.9740 -149.9613 2.9047 -1.8014 6.2472

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.05931859 Eh

Energy Value Units
HF -2831.0593186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5329 0.7938 -1.2781 5.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0832 -140.1768 -149.3116 2.7736 -1.7695 6.2665

Report data Creative Commons License
This HTML file Creative Commons License