GENERAL INFO

Title: isoproturon_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403134
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H18N2O
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: -653.102431625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0408 5.9597 -0.0022 6.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6473 -89.7604 -96.8248 16.1698 -0.0090 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -653.102431625 Eh
Zero-point correction 0.283182 Eh
Thermal correction to Energy 0.297949 Eh
Thermal correction to Enthalpy 0.298893 Eh
Thermal correction to Gibbs Free Energy 0.240105 Eh
Sum of electronic and zero-point Energies -652.819250 Eh
Sum of electronic and thermal Energies -652.804482 Eh
Sum of electronic and thermal Enthalpies -652.803538 Eh
Sum of electronic and thermal Free Energies -652.862327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0408 5.9597 -0.0022 6.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6473 -89.7604 -96.8248 16.1698 -0.0090 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -653.102431625 Eh

Energy Value Units
HF -653.1024316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0408 5.9597 -0.0022 6.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6473 -89.7604 -96.8248 16.1698 -0.0090 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -653.102431625 Eh

Energy Value Units
HF -653.1024316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0408 5.9597 -0.0022 6.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6473 -89.7604 -96.8248 16.1698 -0.0090 0.0063

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -653.146289740 Eh

Energy Value Units
HF -653.1462897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0234 5.8526 -0.0020 6.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0539 -89.8530 -96.4360 15.9628 -0.0084 0.0062

Report data Creative Commons License
This HTML file Creative Commons License