GENERAL INFO

Title: butachlor_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369645
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

JOB |

Energies

Energy Value Units
SCF Done: -1329.20410971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9858 -2.1477 -0.7275 3.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1440 -145.5627 -135.9890 -2.2232 -4.8458 -1.6410

JOB |

Energies

Energy Value Units
SCF Done: -1329.20410971 Eh
Zero-point correction 0.405605 Eh
Thermal correction to Energy 0.428806 Eh
Thermal correction to Enthalpy 0.429750 Eh
Thermal correction to Gibbs Free Energy 0.350941 Eh
Sum of electronic and zero-point Energies -1328.798505 Eh
Sum of electronic and thermal Energies -1328.775304 Eh
Sum of electronic and thermal Enthalpies -1328.774360 Eh
Sum of electronic and thermal Free Energies -1328.853169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9858 -2.1477 -0.7274 3.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1440 -145.5627 -135.9890 -2.2232 -4.8458 -1.6410

JOB |

Energies

Energy Value Units
SCF Done: -1329.20410971 Eh

Energy Value Units
HF -1329.2041097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9858 -2.1477 -0.7275 3.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1440 -145.5627 -135.9890 -2.2231 -4.8458 -1.6410

JOB |

Energies

Energy Value Units
SCF Done: -1329.20410971 Eh

Energy Value Units
HF -1329.2041097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9858 -2.1477 -0.7275 3.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1440 -145.5627 -135.9890 -2.2231 -4.8458 -1.6410

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.26549925 Eh

Energy Value Units
HF -1329.2654992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9150 -2.1140 -0.6985 2.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1629 -145.1541 -135.7463 -1.9592 -4.7058 -1.3866

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