GENERAL INFO

Title: butachlor_CONF722_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369631
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: -1329.21482166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6169 -5.0781 0.7098 5.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1048 -161.6489 -133.0056 4.0665 5.6488 -5.1689

JOB |

Energies

Energy Value Units
SCF Done: -1329.21482166 Eh
Zero-point correction 0.405246 Eh
Thermal correction to Energy 0.428356 Eh
Thermal correction to Enthalpy 0.429300 Eh
Thermal correction to Gibbs Free Energy 0.351467 Eh
Sum of electronic and zero-point Energies -1328.809576 Eh
Sum of electronic and thermal Energies -1328.786466 Eh
Sum of electronic and thermal Enthalpies -1328.785522 Eh
Sum of electronic and thermal Free Energies -1328.863355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6169 -5.0781 0.7098 5.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1048 -161.6489 -133.0056 4.0665 5.6488 -5.1689

JOB |

Energies

Energy Value Units
SCF Done: -1329.21482166 Eh

Energy Value Units
HF -1329.2148217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6169 -5.0781 0.7098 5.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1048 -161.6489 -133.0056 4.0665 5.6488 -5.1689

JOB |

Energies

Energy Value Units
SCF Done: -1329.21482166 Eh

Energy Value Units
HF -1329.2148217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6169 -5.0781 0.7098 5.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1048 -161.6489 -133.0056 4.0665 5.6488 -5.1689

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.27501776 Eh

Energy Value Units
HF -1329.2750178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5465 -5.0680 0.6608 5.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3067 -161.1199 -132.8764 3.8415 5.5045 -4.9123

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