GENERAL INFO

Title: imazalil_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432245
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: -1647.29889698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1734 -6.1395 -2.2431 6.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8686 -148.1656 -119.3409 1.6645 -4.1677 -1.0116

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Energies

Energy Value Units
SCF Done: -1647.29889698 Eh
Zero-point correction 0.255521 Eh
Thermal correction to Energy 0.273293 Eh
Thermal correction to Enthalpy 0.274237 Eh
Thermal correction to Gibbs Free Energy 0.206653 Eh
Sum of electronic and zero-point Energies -1647.043375 Eh
Sum of electronic and thermal Energies -1647.025604 Eh
Sum of electronic and thermal Enthalpies -1647.024660 Eh
Sum of electronic and thermal Free Energies -1647.092244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1734 -6.1395 -2.2431 6.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8686 -148.1656 -119.3409 1.6645 -4.1677 -1.0116

JOB |

Energies

Energy Value Units
SCF Done: -1647.29889698 Eh

Energy Value Units
HF -1647.298897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1734 -6.1395 -2.2431 6.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8686 -148.1656 -119.3409 1.6645 -4.1677 -1.0116

JOB |

Energies

Energy Value Units
SCF Done: -1647.29889698 Eh

Energy Value Units
HF -1647.298897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1734 -6.1395 -2.2431 6.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8686 -148.1656 -119.3409 1.6645 -4.1677 -1.0116

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1647.35905859 Eh

Energy Value Units
HF -1647.3590586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1970 -6.0778 -2.3229 6.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8553 -147.5735 -119.1024 1.7066 -3.8561 -0.9870

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