GENERAL INFO

Title: butachlor_CONF320_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369634
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H26ClNO2
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: -1329.21575470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5348 -5.6748 -0.9287 5.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0447 -159.3099 -128.7245 14.1127 -4.6803 -0.4979

JOB |

Energies

Energy Value Units
SCF Done: -1329.21575470 Eh
Zero-point correction 0.404822 Eh
Thermal correction to Energy 0.427978 Eh
Thermal correction to Enthalpy 0.428922 Eh
Thermal correction to Gibbs Free Energy 0.350896 Eh
Sum of electronic and zero-point Energies -1328.810933 Eh
Sum of electronic and thermal Energies -1328.787777 Eh
Sum of electronic and thermal Enthalpies -1328.786833 Eh
Sum of electronic and thermal Free Energies -1328.864859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5348 -5.6748 -0.9287 5.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0447 -159.3099 -128.7245 14.1127 -4.6803 -0.4979

JOB |

Energies

Energy Value Units
SCF Done: -1329.21575470 Eh

Energy Value Units
HF -1329.2157547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5348 -5.6748 -0.9287 5.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0447 -159.3099 -128.7245 14.1127 -4.6803 -0.4979

JOB |

Energies

Energy Value Units
SCF Done: -1329.21575470 Eh

Energy Value Units
HF -1329.2157547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5348 -5.6748 -0.9287 5.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0447 -159.3099 -128.7245 14.1127 -4.6803 -0.4979

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.27590709 Eh

Energy Value Units
HF -1329.2759071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4638 -5.6471 -0.8937 5.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0521 -158.9422 -128.6765 13.7298 -4.5756 -0.5839

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