GENERAL INFO

Title: metolachlor_CONF131_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369403
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H22ClNO2
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: -1250.56064485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5917 -3.0760 -1.5854 8.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1170 -123.7208 -114.8320 -7.1400 3.4327 -1.9602

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Energies

Energy Value Units
SCF Done: -1250.56064485 Eh
Zero-point correction 0.347449 Eh
Thermal correction to Energy 0.368063 Eh
Thermal correction to Enthalpy 0.369007 Eh
Thermal correction to Gibbs Free Energy 0.297996 Eh
Sum of electronic and zero-point Energies -1250.213196 Eh
Sum of electronic and thermal Energies -1250.192582 Eh
Sum of electronic and thermal Enthalpies -1250.191638 Eh
Sum of electronic and thermal Free Energies -1250.262649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5917 -3.0760 -1.5854 8.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1170 -123.7208 -114.8320 -7.1400 3.4327 -1.9602

JOB |

Energies

Energy Value Units
SCF Done: -1250.56064485 Eh

Energy Value Units
HF -1250.5606448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5917 -3.0760 -1.5854 8.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1170 -123.7208 -114.8320 -7.1400 3.4327 -1.9602

JOB |

Energies

Energy Value Units
SCF Done: -1250.56064485 Eh

Energy Value Units
HF -1250.5606448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5917 -3.0760 -1.5854 8.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1170 -123.7208 -114.8320 -7.1400 3.4327 -1.9602

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1250.61635628 Eh

Energy Value Units
HF -1250.6163563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4602 -2.9940 -1.4869 8.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9709 -123.6110 -114.7698 -7.0545 3.1606 -1.8173

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