GENERAL INFO

Title: metazachlor_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369415
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN3O
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: -1243.09654603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4730 4.4834 -0.4540 4.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7917 -132.0866 -111.5028 16.4285 8.8827 0.0826

JOB |

Energies

Energy Value Units
SCF Done: -1243.09654603 Eh
Zero-point correction 0.281616 Eh
Thermal correction to Energy 0.299413 Eh
Thermal correction to Enthalpy 0.300357 Eh
Thermal correction to Gibbs Free Energy 0.234286 Eh
Sum of electronic and zero-point Energies -1242.814930 Eh
Sum of electronic and thermal Energies -1242.797133 Eh
Sum of electronic and thermal Enthalpies -1242.796189 Eh
Sum of electronic and thermal Free Energies -1242.862260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4730 4.4834 -0.4540 4.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7916 -132.0866 -111.5028 16.4285 8.8827 0.0826

JOB |

Energies

Energy Value Units
SCF Done: -1243.09654603 Eh

Energy Value Units
HF -1243.096546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4730 4.4834 -0.4540 4.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7917 -132.0866 -111.5028 16.4285 8.8827 0.0826

JOB |

Energies

Energy Value Units
SCF Done: -1243.09654603 Eh

Energy Value Units
HF -1243.096546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4730 4.4834 -0.4540 4.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7917 -132.0866 -111.5028 16.4285 8.8827 0.0826

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.15387343 Eh

Energy Value Units
HF -1243.1538734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4487 4.4184 -0.4108 4.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5976 -131.7436 -111.4350 16.1145 8.6699 0.1180

Report data Creative Commons License
This HTML file Creative Commons License