GENERAL INFO

Title: alachlor_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369677
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

JOB |

Energies

Energy Value Units
SCF Done: -1211.21546133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0764 2.6574 0.2692 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5152 -122.6067 -118.4522 -0.4362 6.1792 -7.0583

JOB |

Energies

Energy Value Units
SCF Done: -1211.21546133 Eh
Zero-point correction 0.320490 Eh
Thermal correction to Energy 0.339708 Eh
Thermal correction to Enthalpy 0.340653 Eh
Thermal correction to Gibbs Free Energy 0.272512 Eh
Sum of electronic and zero-point Energies -1210.894972 Eh
Sum of electronic and thermal Energies -1210.875753 Eh
Sum of electronic and thermal Enthalpies -1210.874809 Eh
Sum of electronic and thermal Free Energies -1210.942949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0764 2.6574 0.2692 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5152 -122.6067 -118.4522 -0.4362 6.1792 -7.0583

JOB |

Energies

Energy Value Units
SCF Done: -1211.21546133 Eh

Energy Value Units
HF -1211.2154613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0764 2.6574 0.2692 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5152 -122.6067 -118.4522 -0.4362 6.1792 -7.0583

JOB |

Energies

Energy Value Units
SCF Done: -1211.21546133 Eh

Energy Value Units
HF -1211.2154613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0764 2.6574 0.2692 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5152 -122.6067 -118.4522 -0.4362 6.1792 -7.0583

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.27026845 Eh

Energy Value Units
HF -1211.2702685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0872 2.6105 0.2939 2.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5844 -122.4397 -117.8646 -0.6991 5.8249 -6.7355

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