GENERAL INFO

Title: benazolin_ethyl_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244976
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H10ClNO3S
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: -1564.33288325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4861 4.8876 -1.0628 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6978 -122.8799 -116.9140 -6.9127 -2.4231 1.5226

JOB |

Energies

Energy Value Units
SCF Done: -1564.33288325 Eh
Zero-point correction 0.196289 Eh
Thermal correction to Energy 0.212071 Eh
Thermal correction to Enthalpy 0.213015 Eh
Thermal correction to Gibbs Free Energy 0.150844 Eh
Sum of electronic and zero-point Energies -1564.136595 Eh
Sum of electronic and thermal Energies -1564.120812 Eh
Sum of electronic and thermal Enthalpies -1564.119868 Eh
Sum of electronic and thermal Free Energies -1564.182039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4861 4.8876 -1.0628 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6978 -122.8799 -116.9140 -6.9127 -2.4231 1.5226

JOB |

Energies

Energy Value Units
SCF Done: -1564.33288325 Eh

Energy Value Units
HF -1564.3328832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4861 4.8876 -1.0628 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6978 -122.8799 -116.9140 -6.9127 -2.4231 1.5226

JOB |

Energies

Energy Value Units
SCF Done: -1564.33288325 Eh

Energy Value Units
HF -1564.3328832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4861 4.8876 -1.0628 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6978 -122.8799 -116.9140 -6.9127 -2.4231 1.5226

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1564.39517387 Eh

Energy Value Units
HF -1564.3951739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4511 4.8122 -1.1174 4.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5646 -122.4334 -116.3557 -6.6163 -2.5844 1.4522

Report data Creative Commons License
This HTML file Creative Commons License