GENERAL INFO

Title: acetochlor_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369682
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20ClNO2
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: -1211.23570562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5693 -3.3582 -1.5518 5.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6650 -138.2660 -109.4939 9.9422 5.9436 0.6742

JOB |

Energies

Energy Value Units
SCF Done: -1211.23570562 Eh
Zero-point correction 0.319830 Eh
Thermal correction to Energy 0.338969 Eh
Thermal correction to Enthalpy 0.339913 Eh
Thermal correction to Gibbs Free Energy 0.271969 Eh
Sum of electronic and zero-point Energies -1210.915875 Eh
Sum of electronic and thermal Energies -1210.896737 Eh
Sum of electronic and thermal Enthalpies -1210.895792 Eh
Sum of electronic and thermal Free Energies -1210.963736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5693 -3.3581 -1.5518 5.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6650 -138.2659 -109.4939 9.9422 5.9436 0.6742

JOB |

Energies

Energy Value Units
SCF Done: -1211.23570562 Eh

Energy Value Units
HF -1211.2357056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5693 -3.3581 -1.5518 5.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6650 -138.2659 -109.4939 9.9422 5.9436 0.6742

JOB |

Energies

Energy Value Units
SCF Done: -1211.23570562 Eh

Energy Value Units
HF -1211.2357056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5693 -3.3581 -1.5518 5.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6650 -138.2659 -109.4939 9.9422 5.9436 0.6742

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.28912914 Eh

Energy Value Units
HF -1211.2891291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5080 -3.3990 -1.5128 5.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8424 -137.5348 -109.5118 9.9442 5.9053 0.5843

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