GENERAL INFO

Title: dimethachlor_CONF103_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369580
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: -1171.90756736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1564 3.3821 -0.4184 6.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1643 -108.6676 -100.8307 16.3493 4.2344 2.9541

JOB |

Energies

Energy Value Units
SCF Done: -1171.90756736 Eh
Zero-point correction 0.290316 Eh
Thermal correction to Energy 0.308586 Eh
Thermal correction to Enthalpy 0.309530 Eh
Thermal correction to Gibbs Free Energy 0.240313 Eh
Sum of electronic and zero-point Energies -1171.617251 Eh
Sum of electronic and thermal Energies -1171.598981 Eh
Sum of electronic and thermal Enthalpies -1171.598037 Eh
Sum of electronic and thermal Free Energies -1171.667255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1564 3.3821 -0.4184 6.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1643 -108.6676 -100.8307 16.3493 4.2344 2.9541

JOB |

Energies

Energy Value Units
SCF Done: -1171.90756736 Eh

Energy Value Units
HF -1171.9075674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1564 3.3821 -0.4184 6.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1643 -108.6676 -100.8307 16.3493 4.2344 2.9541

JOB |

Energies

Energy Value Units
SCF Done: -1171.90756736 Eh

Energy Value Units
HF -1171.9075674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1564 3.3821 -0.4184 6.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1643 -108.6676 -100.8307 16.3493 4.2344 2.9541

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.95909787 Eh

Energy Value Units
HF -1171.9590979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1064 3.3931 -0.3645 6.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7793 -108.9175 -100.8739 15.8781 4.0519 2.9006

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