GENERAL INFO

Title: metolachlor_CONF161_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369401
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: -1250.56019207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4628 -5.6579 3.7537 7.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7878 -143.9933 -116.9622 -3.4686 10.8365 2.8246

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Energies

Energy Value Units
SCF Done: -1250.56019207 Eh
Zero-point correction 0.347224 Eh
Thermal correction to Energy 0.368043 Eh
Thermal correction to Enthalpy 0.368988 Eh
Thermal correction to Gibbs Free Energy 0.297091 Eh
Sum of electronic and zero-point Energies -1250.212968 Eh
Sum of electronic and thermal Energies -1250.192149 Eh
Sum of electronic and thermal Enthalpies -1250.191205 Eh
Sum of electronic and thermal Free Energies -1250.263101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4628 -5.6579 3.7537 7.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7878 -143.9933 -116.9622 -3.4686 10.8365 2.8246

JOB |

Energies

Energy Value Units
SCF Done: -1250.56019207 Eh

Energy Value Units
HF -1250.5601921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4628 -5.6579 3.7537 7.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7877 -143.9933 -116.9622 -3.4686 10.8365 2.8246

JOB |

Energies

Energy Value Units
SCF Done: -1250.56019207 Eh

Energy Value Units
HF -1250.5601921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4628 -5.6579 3.7537 7.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7877 -143.9933 -116.9622 -3.4686 10.8365 2.8246

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.61589071 Eh

Energy Value Units
HF -1250.6158907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4016 -5.6120 3.5938 7.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0991 -143.4551 -116.9111 -3.5460 10.3767 2.8551

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