GENERAL INFO

Title: quinclorac_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378058
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H5Cl2NO2
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: -1509.93649433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0833 -3.7853 2.1455 4.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2308 -84.3395 -105.8066 1.6089 5.9518 6.4672

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Energies

Energy Value Units
SCF Done: -1509.93649433 Eh
Zero-point correction 0.129908 Eh
Thermal correction to Energy 0.142297 Eh
Thermal correction to Enthalpy 0.143241 Eh
Thermal correction to Gibbs Free Energy 0.089320 Eh
Sum of electronic and zero-point Energies -1509.806587 Eh
Sum of electronic and thermal Energies -1509.794197 Eh
Sum of electronic and thermal Enthalpies -1509.793253 Eh
Sum of electronic and thermal Free Energies -1509.847174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0833 -3.7853 2.1455 4.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2308 -84.3395 -105.8066 1.6089 5.9518 6.4672

JOB |

Energies

Energy Value Units
SCF Done: -1509.93649433 Eh

Energy Value Units
HF -1509.9364943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0833 -3.7853 2.1455 4.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2308 -84.3395 -105.8066 1.6089 5.9518 6.4672

JOB |

Energies

Energy Value Units
SCF Done: -1509.93649433 Eh

Energy Value Units
HF -1509.9364943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0833 -3.7853 2.1455 4.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2308 -84.3395 -105.8066 1.6089 5.9518 6.4672

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1509.98811444 Eh

Energy Value Units
HF -1509.9881144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0734 -3.7260 2.1847 4.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1241 -84.4011 -105.0889 1.4838 5.9919 6.5177

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