GENERAL INFO

Title: imazalil_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432254
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: -1647.28273505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7069 -4.0470 -0.4968 4.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7858 -142.0329 -121.2931 0.3644 0.9445 -3.6066

JOB |

Energies

Energy Value Units
SCF Done: -1647.28273505 Eh
Zero-point correction 0.255348 Eh
Thermal correction to Energy 0.273127 Eh
Thermal correction to Enthalpy 0.274071 Eh
Thermal correction to Gibbs Free Energy 0.206109 Eh
Sum of electronic and zero-point Energies -1647.027387 Eh
Sum of electronic and thermal Energies -1647.009608 Eh
Sum of electronic and thermal Enthalpies -1647.008664 Eh
Sum of electronic and thermal Free Energies -1647.076626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7069 -4.0470 -0.4968 4.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7858 -142.0329 -121.2931 0.3644 0.9445 -3.6066

JOB |

Energies

Energy Value Units
SCF Done: -1647.28273505 Eh

Energy Value Units
HF -1647.282735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7069 -4.0470 -0.4968 4.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7858 -142.0329 -121.2931 0.3644 0.9445 -3.6066

JOB |

Energies

Energy Value Units
SCF Done: -1647.28273505 Eh

Energy Value Units
HF -1647.282735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7069 -4.0470 -0.4968 4.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7858 -142.0329 -121.2931 0.3644 0.9445 -3.6066

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1647.34429295 Eh

Energy Value Units
HF -1647.3442929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6751 -3.9283 -0.4782 4.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4988 -141.3832 -121.1447 0.3031 0.9570 -3.3834

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