GENERAL INFO

Title: imazalil_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432247
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: -1647.29941590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4621 0.9465 0.9541 5.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1095 -118.2166 -123.6256 -3.8433 12.3636 -1.6537

JOB |

Energies

Energy Value Units
SCF Done: -1647.29941590 Eh
Zero-point correction 0.255566 Eh
Thermal correction to Energy 0.273215 Eh
Thermal correction to Enthalpy 0.274159 Eh
Thermal correction to Gibbs Free Energy 0.207634 Eh
Sum of electronic and zero-point Energies -1647.043850 Eh
Sum of electronic and thermal Energies -1647.026201 Eh
Sum of electronic and thermal Enthalpies -1647.025257 Eh
Sum of electronic and thermal Free Energies -1647.091782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4621 0.9465 0.9541 5.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1095 -118.2166 -123.6256 -3.8433 12.3636 -1.6537

JOB |

Energies

Energy Value Units
SCF Done: -1647.29941590 Eh

Energy Value Units
HF -1647.2994159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4621 0.9465 0.9541 5.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1095 -118.2166 -123.6256 -3.8433 12.3636 -1.6537

JOB |

Energies

Energy Value Units
SCF Done: -1647.29941590 Eh

Energy Value Units
HF -1647.2994159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4621 0.9465 0.9541 5.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1095 -118.2166 -123.6256 -3.8433 12.3636 -1.6537

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1647.35972427 Eh

Energy Value Units
HF -1647.3597243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3432 0.9679 0.8522 5.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6072 -118.0615 -123.3265 -3.7032 11.9130 -1.5886

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