GENERAL INFO

Title: butachlor_CONF343_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369633
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: -1329.21575502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 -5.1575 -1.0456 5.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2227 -162.4788 -130.4026 -5.6973 4.9484 4.1521

JOB |

Energies

Energy Value Units
SCF Done: -1329.21575502 Eh
Zero-point correction 0.404517 Eh
Thermal correction to Energy 0.427980 Eh
Thermal correction to Enthalpy 0.428924 Eh
Thermal correction to Gibbs Free Energy 0.349317 Eh
Sum of electronic and zero-point Energies -1328.811238 Eh
Sum of electronic and thermal Energies -1328.787775 Eh
Sum of electronic and thermal Enthalpies -1328.786831 Eh
Sum of electronic and thermal Free Energies -1328.866438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 -5.1575 -1.0456 5.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2228 -162.4788 -130.4026 -5.6972 4.9484 4.1521

JOB |

Energies

Energy Value Units
SCF Done: -1329.21575502 Eh

Energy Value Units
HF -1329.215755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 -5.1575 -1.0456 5.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2227 -162.4788 -130.4026 -5.6973 4.9484 4.1521

JOB |

Energies

Energy Value Units
SCF Done: -1329.21575502 Eh

Energy Value Units
HF -1329.215755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 -5.1575 -1.0456 5.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2227 -162.4788 -130.4026 -5.6973 4.9484 4.1521

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.27601515 Eh

Energy Value Units
HF -1329.2760152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5271 -5.1436 -1.0014 5.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4215 -161.9457 -130.2934 -5.4473 4.8537 3.9390

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