GENERAL INFO

Title: imazalil_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432257
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

JOB |

Energies

Energy Value Units
SCF Done: -1647.28206133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6985 2.2637 -0.6463 3.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5285 -125.0382 -123.1209 9.3125 -1.2632 -1.8852

JOB |

Energies

Energy Value Units
SCF Done: -1647.28206133 Eh
Zero-point correction 0.255218 Eh
Thermal correction to Energy 0.273076 Eh
Thermal correction to Enthalpy 0.274020 Eh
Thermal correction to Gibbs Free Energy 0.205647 Eh
Sum of electronic and zero-point Energies -1647.026843 Eh
Sum of electronic and thermal Energies -1647.008986 Eh
Sum of electronic and thermal Enthalpies -1647.008041 Eh
Sum of electronic and thermal Free Energies -1647.076415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6985 2.2637 -0.6463 3.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5285 -125.0382 -123.1209 9.3125 -1.2632 -1.8852

JOB |

Energies

Energy Value Units
SCF Done: -1647.28206133 Eh

Energy Value Units
HF -1647.2820613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6985 2.2637 -0.6463 3.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5285 -125.0382 -123.1209 9.3125 -1.2632 -1.8852

JOB |

Energies

Energy Value Units
SCF Done: -1647.28206133 Eh

Energy Value Units
HF -1647.2820613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6985 2.2637 -0.6463 3.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5285 -125.0382 -123.1209 9.3125 -1.2632 -1.8852

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1647.34374962 Eh

Energy Value Units
HF -1647.3437496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6345 2.2057 -0.6625 3.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9236 -124.7234 -122.7733 9.0830 -1.2999 -1.8145

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