GENERAL INFO

Title: dimethachlor_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369585
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H18ClNO2
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: -1171.88748689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7277 2.8418 -0.0679 3.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8023 -120.3815 -101.9960 4.1562 2.4370 -2.2329

JOB |

Energies

Energy Value Units
SCF Done: -1171.88748689 Eh
Zero-point correction 0.291048 Eh
Thermal correction to Energy 0.309209 Eh
Thermal correction to Enthalpy 0.310154 Eh
Thermal correction to Gibbs Free Energy 0.243776 Eh
Sum of electronic and zero-point Energies -1171.596438 Eh
Sum of electronic and thermal Energies -1171.578278 Eh
Sum of electronic and thermal Enthalpies -1171.577333 Eh
Sum of electronic and thermal Free Energies -1171.643711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7277 2.8418 -0.0679 3.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8023 -120.3815 -101.9960 4.1562 2.4370 -2.2329

JOB |

Energies

Energy Value Units
SCF Done: -1171.88748689 Eh

Energy Value Units
HF -1171.8874869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7277 2.8418 -0.0679 3.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8023 -120.3815 -101.9960 4.1562 2.4370 -2.2329

JOB |

Energies

Energy Value Units
SCF Done: -1171.88748689 Eh

Energy Value Units
HF -1171.8874869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7277 2.8418 -0.0679 3.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8023 -120.3815 -101.9960 4.1562 2.4370 -2.2329

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.94004189 Eh

Energy Value Units
HF -1171.9400419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6144 2.8103 -0.0578 3.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0089 -119.9692 -102.0064 3.7185 2.2125 -2.0787

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