GENERAL INFO

Title: chlorpropham_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370170
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12ClNO2
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: -1053.95252649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8936 -1.9222 0.6975 3.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5901 -88.2495 -93.3785 -11.2279 1.2059 0.8450

JOB |

Energies

Energy Value Units
SCF Done: -1053.95252649 Eh
Zero-point correction 0.205816 Eh
Thermal correction to Energy 0.219708 Eh
Thermal correction to Enthalpy 0.220653 Eh
Thermal correction to Gibbs Free Energy 0.163068 Eh
Sum of electronic and zero-point Energies -1053.746710 Eh
Sum of electronic and thermal Energies -1053.732818 Eh
Sum of electronic and thermal Enthalpies -1053.731874 Eh
Sum of electronic and thermal Free Energies -1053.789459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8936 -1.9222 0.6975 3.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5901 -88.2495 -93.3785 -11.2279 1.2059 0.8450

JOB |

Energies

Energy Value Units
SCF Done: -1053.95252649 Eh

Energy Value Units
HF -1053.9525265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8936 -1.9222 0.6975 3.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5901 -88.2495 -93.3785 -11.2279 1.2059 0.8450

JOB |

Energies

Energy Value Units
SCF Done: -1053.95252649 Eh

Energy Value Units
HF -1053.9525265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8936 -1.9222 0.6975 3.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5901 -88.2495 -93.3785 -11.2279 1.2059 0.8450

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.99829782 Eh

Energy Value Units
HF -1053.9982978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9118 -1.9905 0.6926 3.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9152 -88.1288 -92.9877 -11.3132 1.2027 0.8349

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