GENERAL INFO

Title: imazalil_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432252
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1647.30652682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0852 1.0353 0.9220 5.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2493 -118.9544 -123.9069 -3.0988 12.0629 -1.8902

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Energies

Energy Value Units
SCF Done: -1647.30652682 Eh
Zero-point correction 0.255348 Eh
Thermal correction to Energy 0.273052 Eh
Thermal correction to Enthalpy 0.273996 Eh
Thermal correction to Gibbs Free Energy 0.207132 Eh
Sum of electronic and zero-point Energies -1647.051179 Eh
Sum of electronic and thermal Energies -1647.033475 Eh
Sum of electronic and thermal Enthalpies -1647.032531 Eh
Sum of electronic and thermal Free Energies -1647.099395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0852 1.0353 0.9220 5.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2493 -118.9545 -123.9069 -3.0988 12.0629 -1.8902

JOB |

Energies

Energy Value Units
SCF Done: -1647.30652682 Eh

Energy Value Units
HF -1647.3065268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0852 1.0353 0.9220 5.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2493 -118.9544 -123.9069 -3.0988 12.0629 -1.8902

JOB |

Energies

Energy Value Units
SCF Done: -1647.30652682 Eh

Energy Value Units
HF -1647.3065268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0852 1.0353 0.9220 5.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2493 -118.9544 -123.9069 -3.0988 12.0629 -1.8902

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1647.36707275 Eh

Energy Value Units
HF -1647.3670727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9713 1.0546 0.8277 5.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6853 -118.7820 -123.6041 -2.9459 11.6019 -1.8184

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