GENERAL INFO

Title: diuron_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403153
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10Cl2N2O
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: -1454.36351326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4975 -7.2709 0.0062 10.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0425 -92.7007 -99.6438 -10.0907 0.0180 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1454.36351326 Eh
Zero-point correction 0.180615 Eh
Thermal correction to Energy 0.193255 Eh
Thermal correction to Enthalpy 0.194199 Eh
Thermal correction to Gibbs Free Energy 0.140526 Eh
Sum of electronic and zero-point Energies -1454.182898 Eh
Sum of electronic and thermal Energies -1454.170259 Eh
Sum of electronic and thermal Enthalpies -1454.169315 Eh
Sum of electronic and thermal Free Energies -1454.222987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4975 -7.2709 0.0062 10.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0425 -92.7007 -99.6438 -10.0907 0.0180 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1454.36351326 Eh

Energy Value Units
HF -1454.3635133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4975 -7.2709 0.0062 10.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0424 -92.7007 -99.6438 -10.0907 0.0180 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1454.36351326 Eh

Energy Value Units
HF -1454.3635133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4975 -7.2709 0.0062 10.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0424 -92.7007 -99.6438 -10.0907 0.0180 0.0093

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.41118618 Eh

Energy Value Units
HF -1454.4111862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4877 -7.1574 0.0061 10.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3570 -92.7380 -99.0853 -9.9587 0.0182 0.0089

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