GENERAL INFO

Title: alachlor_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369673
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20ClNO2
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: -1211.23488873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5306 -0.0142 -0.1572 5.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0192 -111.4487 -117.2088 -10.1054 4.9614 9.0399

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Energies

Energy Value Units
SCF Done: -1211.23488873 Eh
Zero-point correction 0.320476 Eh
Thermal correction to Energy 0.339497 Eh
Thermal correction to Enthalpy 0.340441 Eh
Thermal correction to Gibbs Free Energy 0.272795 Eh
Sum of electronic and zero-point Energies -1210.914413 Eh
Sum of electronic and thermal Energies -1210.895391 Eh
Sum of electronic and thermal Enthalpies -1210.894447 Eh
Sum of electronic and thermal Free Energies -1210.962094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5306 -0.0142 -0.1572 5.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0192 -111.4487 -117.2088 -10.1054 4.9614 9.0399

JOB |

Energies

Energy Value Units
SCF Done: -1211.23488873 Eh

Energy Value Units
HF -1211.2348887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5306 -0.0142 -0.1572 5.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0192 -111.4487 -117.2088 -10.1054 4.9614 9.0399

JOB |

Energies

Energy Value Units
SCF Done: -1211.23488873 Eh

Energy Value Units
HF -1211.2348887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5306 -0.0142 -0.1572 5.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0192 -111.4487 -117.2088 -10.1054 4.9614 9.0399

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1211.28855708 Eh

Energy Value Units
HF -1211.2885571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4875 0.0456 -0.2250 5.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8715 -111.3017 -116.8883 -9.7683 4.7022 8.7264

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