GENERAL INFO

Title: quinoxyfen_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397541
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H8Cl2FNO
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: -1726.92202656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1407 0.3448 0.0002 3.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0039 -132.7113 -120.8617 -7.1078 -0.0033 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1726.92202656 Eh
Zero-point correction 0.191471 Eh
Thermal correction to Energy 0.207416 Eh
Thermal correction to Enthalpy 0.208360 Eh
Thermal correction to Gibbs Free Energy 0.145031 Eh
Sum of electronic and zero-point Energies -1726.730556 Eh
Sum of electronic and thermal Energies -1726.714611 Eh
Sum of electronic and thermal Enthalpies -1726.713667 Eh
Sum of electronic and thermal Free Energies -1726.776996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1407 0.3448 0.0002 3.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0039 -132.7113 -120.8617 -7.1078 -0.0033 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1726.92202656 Eh

Energy Value Units
HF -1726.9220266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1407 0.3448 0.0002 3.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0039 -132.7113 -120.8617 -7.1078 -0.0033 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1726.92202656 Eh

Energy Value Units
HF -1726.9220266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1407 0.3448 0.0002 3.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0039 -132.7113 -120.8617 -7.1078 -0.0033 -0.0014

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.98946804 Eh

Energy Value Units
HF -1726.989468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1968 0.3082 0.0002 3.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7742 -132.2527 -120.5716 -6.8500 -0.0031 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License