GENERAL INFO

Title: imazalil_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432244
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: -1647.29890255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1462 -5.5013 1.9986 6.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7010 -150.8559 -122.5904 9.2746 -0.7269 7.7674

JOB |

Energies

Energy Value Units
SCF Done: -1647.29890255 Eh
Zero-point correction 0.255339 Eh
Thermal correction to Energy 0.273149 Eh
Thermal correction to Enthalpy 0.274093 Eh
Thermal correction to Gibbs Free Energy 0.205908 Eh
Sum of electronic and zero-point Energies -1647.043563 Eh
Sum of electronic and thermal Energies -1647.025754 Eh
Sum of electronic and thermal Enthalpies -1647.024810 Eh
Sum of electronic and thermal Free Energies -1647.092994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1462 -5.5013 1.9986 6.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7010 -150.8559 -122.5904 9.2746 -0.7269 7.7674

JOB |

Energies

Energy Value Units
SCF Done: -1647.29890255 Eh

Energy Value Units
HF -1647.2989026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1462 -5.5013 1.9986 6.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7010 -150.8559 -122.5904 9.2746 -0.7269 7.7674

JOB |

Energies

Energy Value Units
SCF Done: -1647.29890255 Eh

Energy Value Units
HF -1647.2989026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1462 -5.5013 1.9986 6.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7010 -150.8559 -122.5904 9.2746 -0.7269 7.7674

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1647.35893663 Eh

Energy Value Units
HF -1647.3589366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2068 -5.3692 1.9417 6.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5637 -150.2516 -122.4082 8.8780 -0.6473 7.6929

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