GENERAL INFO

Title: butachlor_CONF1390_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369640
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1329.22437800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5185 -7.0240 0.7791 7.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4402 -158.0795 -127.7175 -0.2600 -0.3196 -0.0573

JOB |

Energies

Energy Value Units
SCF Done: -1329.22437800 Eh
Zero-point correction 0.404131 Eh
Thermal correction to Energy 0.427541 Eh
Thermal correction to Enthalpy 0.428485 Eh
Thermal correction to Gibbs Free Energy 0.348695 Eh
Sum of electronic and zero-point Energies -1328.820247 Eh
Sum of electronic and thermal Energies -1328.796837 Eh
Sum of electronic and thermal Enthalpies -1328.795893 Eh
Sum of electronic and thermal Free Energies -1328.875683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5185 -7.0240 0.7791 7.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4402 -158.0795 -127.7176 -0.2600 -0.3196 -0.0573

JOB |

Energies

Energy Value Units
SCF Done: -1329.22437800 Eh

Energy Value Units
HF -1329.224378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5185 -7.0240 0.7791 7.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4402 -158.0795 -127.7175 -0.2600 -0.3196 -0.0573

JOB |

Energies

Energy Value Units
SCF Done: -1329.22437800 Eh

Energy Value Units
HF -1329.224378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5185 -7.0240 0.7791 7.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4402 -158.0795 -127.7175 -0.2600 -0.3196 -0.0573

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.28492987 Eh

Energy Value Units
HF -1329.2849299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4383 -6.8976 0.7288 7.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5870 -157.6415 -127.7921 -0.2645 -0.1825 -0.0441

Report data Creative Commons License
This HTML file Creative Commons License