GENERAL INFO

Title: butachlor_CONF1455_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369635
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1329.21376859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7573 -8.7352 0.8956 8.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3550 -159.8668 -128.1462 -6.8126 0.3421 0.3127

JOB |

Energies

Energy Value Units
SCF Done: -1329.21376859 Eh
Zero-point correction 0.404174 Eh
Thermal correction to Energy 0.427618 Eh
Thermal correction to Enthalpy 0.428562 Eh
Thermal correction to Gibbs Free Energy 0.349404 Eh
Sum of electronic and zero-point Energies -1328.809595 Eh
Sum of electronic and thermal Energies -1328.786151 Eh
Sum of electronic and thermal Enthalpies -1328.785207 Eh
Sum of electronic and thermal Free Energies -1328.864364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7573 -8.7352 0.8956 8.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3550 -159.8668 -128.1462 -6.8126 0.3421 0.3127

JOB |

Energies

Energy Value Units
SCF Done: -1329.21376859 Eh

Energy Value Units
HF -1329.2137686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7573 -8.7352 0.8956 8.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3550 -159.8668 -128.1462 -6.8125 0.3421 0.3127

JOB |

Energies

Energy Value Units
SCF Done: -1329.21376859 Eh

Energy Value Units
HF -1329.2137686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7573 -8.7352 0.8956 8.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3550 -159.8668 -128.1462 -6.8125 0.3421 0.3127

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.27415350 Eh

Energy Value Units
HF -1329.2741535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7215 -8.5714 0.8422 8.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5369 -159.4428 -128.1259 -6.6903 0.4456 0.2599

Report data Creative Commons License
This HTML file Creative Commons License