GENERAL INFO

Title: isoproturon_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403133
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -653.096318755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0427 6.6272 0.0026 6.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7309 -89.7320 -96.8820 -17.4603 -0.0105 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -653.096318755 Eh
Zero-point correction 0.283157 Eh
Thermal correction to Energy 0.297961 Eh
Thermal correction to Enthalpy 0.298905 Eh
Thermal correction to Gibbs Free Energy 0.239634 Eh
Sum of electronic and zero-point Energies -652.813161 Eh
Sum of electronic and thermal Energies -652.798358 Eh
Sum of electronic and thermal Enthalpies -652.797414 Eh
Sum of electronic and thermal Free Energies -652.856685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0427 6.6272 0.0026 6.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7309 -89.7320 -96.8820 -17.4603 -0.0105 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -653.096318755 Eh

Energy Value Units
HF -653.0963188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0427 6.6272 0.0026 6.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7309 -89.7320 -96.8820 -17.4603 -0.0105 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -653.096318755 Eh

Energy Value Units
HF -653.0963188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0427 6.6272 0.0026 6.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7309 -89.7320 -96.8820 -17.4603 -0.0105 -0.0056

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -653.139962503 Eh

Energy Value Units
HF -653.1399625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0282 6.5302 0.0025 6.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1228 -89.8049 -96.5071 -17.2889 -0.0100 -0.0056

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