GENERAL INFO

Title: metolachlor_CONF152_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369398
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: -1250.55428320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 -7.7910 2.9524 8.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8899 -143.5506 -115.3709 0.5036 10.8877 -1.1415

JOB |

Energies

Energy Value Units
SCF Done: -1250.55428320 Eh
Zero-point correction 0.347542 Eh
Thermal correction to Energy 0.368195 Eh
Thermal correction to Enthalpy 0.369139 Eh
Thermal correction to Gibbs Free Energy 0.297783 Eh
Sum of electronic and zero-point Energies -1250.206741 Eh
Sum of electronic and thermal Energies -1250.186088 Eh
Sum of electronic and thermal Enthalpies -1250.185144 Eh
Sum of electronic and thermal Free Energies -1250.256500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 -7.7910 2.9524 8.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8899 -143.5506 -115.3709 0.5036 10.8877 -1.1415

JOB |

Energies

Energy Value Units
SCF Done: -1250.55428320 Eh

Energy Value Units
HF -1250.5542832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 -7.7910 2.9524 8.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8899 -143.5506 -115.3709 0.5036 10.8877 -1.1415

JOB |

Energies

Energy Value Units
SCF Done: -1250.55428320 Eh

Energy Value Units
HF -1250.5542832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 -7.7910 2.9524 8.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8899 -143.5506 -115.3709 0.5036 10.8877 -1.1415

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.60964986 Eh

Energy Value Units
HF -1250.6096499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5211 -7.6922 2.7969 8.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1371 -143.1341 -115.2043 0.4405 10.3773 -1.0516

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