GENERAL INFO

Title: quintozene_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398416
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6Cl5NO2
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: -2734.96199143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4766 0.0000 -0.0000 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8231 -108.3395 -116.1574 -0.0000 0.0000 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -2734.96199143 Eh
Zero-point correction 0.053206 Eh
Thermal correction to Energy 0.065764 Eh
Thermal correction to Enthalpy 0.066709 Eh
Thermal correction to Gibbs Free Energy 0.012171 Eh
Sum of electronic and zero-point Energies -2734.908786 Eh
Sum of electronic and thermal Energies -2734.896227 Eh
Sum of electronic and thermal Enthalpies -2734.895283 Eh
Sum of electronic and thermal Free Energies -2734.949820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4766 0.0000 -0.0000 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8231 -108.3395 -116.1574 -0.0000 0.0000 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -2734.96199143 Eh

Energy Value Units
HF -2734.9619914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4766 0.0000 -0.0000 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8231 -108.3395 -116.1574 -0.0000 0.0000 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -2734.96199143 Eh

Energy Value Units
HF -2734.9619914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4766 0.0000 -0.0000 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8231 -108.3395 -116.1574 -0.0000 0.0000 0.0025

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2735.02240771 Eh

Energy Value Units
HF -2735.0224077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3319 0.0000 -0.0000 3.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7161 -107.9716 -115.1695 -0.0000 -0.0000 0.0022

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