GENERAL INFO

Title: metolachlor_CONF131_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369399
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1250.55347509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9105 -3.4582 -1.8268 8.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7254 -123.7579 -114.4007 -7.2657 4.5031 -2.4927

JOB |

Energies

Energy Value Units
SCF Done: -1250.55347509 Eh
Zero-point correction 0.347357 Eh
Thermal correction to Energy 0.367999 Eh
Thermal correction to Enthalpy 0.368943 Eh
Thermal correction to Gibbs Free Energy 0.297916 Eh
Sum of electronic and zero-point Energies -1250.206118 Eh
Sum of electronic and thermal Energies -1250.185476 Eh
Sum of electronic and thermal Enthalpies -1250.184532 Eh
Sum of electronic and thermal Free Energies -1250.255559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9105 -3.4582 -1.8268 8.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7254 -123.7579 -114.4007 -7.2657 4.5031 -2.4927

JOB |

Energies

Energy Value Units
SCF Done: -1250.55347509 Eh

Energy Value Units
HF -1250.5534751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9105 -3.4582 -1.8268 8.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7254 -123.7579 -114.4007 -7.2657 4.5031 -2.4927

JOB |

Energies

Energy Value Units
SCF Done: -1250.55347509 Eh

Energy Value Units
HF -1250.5534751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9105 -3.4582 -1.8268 8.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7254 -123.7579 -114.4007 -7.2657 4.5031 -2.4927

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.60881791 Eh

Energy Value Units
HF -1250.6088179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7925 -3.3736 -1.7182 8.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5796 -123.6615 -114.3466 -7.2469 4.2026 -2.3257

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