GENERAL INFO

Title: dimethachlor_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369577
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H18ClNO2
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: -1171.90722517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9330 4.3669 0.0287 5.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7986 -114.4180 -101.4831 -18.6102 -4.6859 2.3997

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Energies

Energy Value Units
SCF Done: -1171.90722517 Eh
Zero-point correction 0.290861 Eh
Thermal correction to Energy 0.308901 Eh
Thermal correction to Enthalpy 0.309845 Eh
Thermal correction to Gibbs Free Energy 0.243812 Eh
Sum of electronic and zero-point Energies -1171.616364 Eh
Sum of electronic and thermal Energies -1171.598324 Eh
Sum of electronic and thermal Enthalpies -1171.597380 Eh
Sum of electronic and thermal Free Energies -1171.663413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9330 4.3669 0.0287 5.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7986 -114.4180 -101.4831 -18.6102 -4.6859 2.3997

JOB |

Energies

Energy Value Units
SCF Done: -1171.90722517 Eh

Energy Value Units
HF -1171.9072252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9330 4.3669 0.0287 5.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7986 -114.4180 -101.4831 -18.6102 -4.6859 2.3997

JOB |

Energies

Energy Value Units
SCF Done: -1171.90722517 Eh

Energy Value Units
HF -1171.9072252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9330 4.3669 0.0287 5.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7986 -114.4180 -101.4831 -18.6102 -4.6859 2.3997

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.95865845 Eh

Energy Value Units
HF -1171.9586584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8979 4.3773 0.0648 5.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5710 -114.5079 -101.5266 -17.9995 -4.5193 2.3650

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