GENERAL INFO

Title: imazalil_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432243
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14Cl2N2O
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: -1647.29875362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5306 0.5974 1.2111 4.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8964 -121.7580 -122.3777 -1.9072 12.9399 -3.1107

JOB |

Energies

Energy Value Units
SCF Done: -1647.29875362 Eh
Zero-point correction 0.255342 Eh
Thermal correction to Energy 0.273223 Eh
Thermal correction to Enthalpy 0.274167 Eh
Thermal correction to Gibbs Free Energy 0.205877 Eh
Sum of electronic and zero-point Energies -1647.043412 Eh
Sum of electronic and thermal Energies -1647.025530 Eh
Sum of electronic and thermal Enthalpies -1647.024586 Eh
Sum of electronic and thermal Free Energies -1647.092876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5306 0.5974 1.2111 4.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8963 -121.7580 -122.3777 -1.9072 12.9399 -3.1107

JOB |

Energies

Energy Value Units
SCF Done: -1647.29875362 Eh

Energy Value Units
HF -1647.2987536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5306 0.5974 1.2111 4.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8964 -121.7580 -122.3777 -1.9072 12.9399 -3.1107

JOB |

Energies

Energy Value Units
SCF Done: -1647.29875362 Eh

Energy Value Units
HF -1647.2987536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5306 0.5974 1.2111 4.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8964 -121.7580 -122.3777 -1.9072 12.9399 -3.1107

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1647.35901317 Eh

Energy Value Units
HF -1647.3590132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4289 0.6204 1.0896 4.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4324 -121.5236 -122.0533 -1.8080 12.4909 -3.0145

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