GENERAL INFO

Title: butachlor_CONF722_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369636
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: -1329.22508114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4414 -4.8459 -0.4187 5.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8863 -160.0087 -133.2268 -3.6889 5.3612 5.5321

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Energies

Energy Value Units
SCF Done: -1329.22508114 Eh
Zero-point correction 0.405065 Eh
Thermal correction to Energy 0.428196 Eh
Thermal correction to Enthalpy 0.429140 Eh
Thermal correction to Gibbs Free Energy 0.351219 Eh
Sum of electronic and zero-point Energies -1328.820016 Eh
Sum of electronic and thermal Energies -1328.796885 Eh
Sum of electronic and thermal Enthalpies -1328.795941 Eh
Sum of electronic and thermal Free Energies -1328.873862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4414 -4.8459 -0.4187 5.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8863 -160.0087 -133.2268 -3.6889 5.3612 5.5321

JOB |

Energies

Energy Value Units
SCF Done: -1329.22508114 Eh

Energy Value Units
HF -1329.2250811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4414 -4.8459 -0.4187 5.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8863 -160.0087 -133.2268 -3.6889 5.3612 5.5321

JOB |

Energies

Energy Value Units
SCF Done: -1329.22508114 Eh

Energy Value Units
HF -1329.2250811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4414 -4.8459 -0.4187 5.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8863 -160.0087 -133.2268 -3.6889 5.3612 5.5321

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1329.28557069 Eh

Energy Value Units
HF -1329.2855707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3648 -4.8263 -0.3679 5.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0940 -159.4316 -133.1027 -3.4945 5.2409 5.2826

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