GENERAL INFO

Title: acetochlor_CONF39_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/257067
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: -1211.22159252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3592 0.2986 -1.4853 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9657 -115.0798 -123.6403 6.7455 -0.1132 3.4080

JOB |

Energies

Energy Value Units
SCF Done: -1211.22159252 Eh
Zero-point correction 0.319862 Eh
Thermal correction to Energy 0.339205 Eh
Thermal correction to Enthalpy 0.340149 Eh
Thermal correction to Gibbs Free Energy 0.271273 Eh
Sum of electronic and zero-point Energies -1210.901731 Eh
Sum of electronic and thermal Energies -1210.882388 Eh
Sum of electronic and thermal Enthalpies -1210.881444 Eh
Sum of electronic and thermal Free Energies -1210.950320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3592 0.2986 -1.4853 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9656 -115.0798 -123.6403 6.7455 -0.1132 3.4080

JOB |

Energies

Energy Value Units
SCF Done: -1211.22159252 Eh

Energy Value Units
HF -1211.2215925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3592 0.2986 -1.4853 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9657 -115.0798 -123.6403 6.7455 -0.1132 3.4080

JOB |

Energies

Energy Value Units
SCF Done: -1211.22159252 Eh

Energy Value Units
HF -1211.2215925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3592 0.2986 -1.4853 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9657 -115.0798 -123.6403 6.7455 -0.1132 3.4080

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.27642373 Eh

Energy Value Units
HF -1211.2764237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2980 0.3251 -1.4697 2.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1002 -115.0929 -122.9200 6.7216 -0.2730 3.2586

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