GENERAL INFO

Title: imazalil_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432255
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: -1647.28196866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2919 2.4337 -0.8167 4.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6173 -124.0336 -123.6973 8.4606 -1.3479 -0.8513

JOB |

Energies

Energy Value Units
SCF Done: -1647.28196866 Eh
Zero-point correction 0.255466 Eh
Thermal correction to Energy 0.273098 Eh
Thermal correction to Enthalpy 0.274042 Eh
Thermal correction to Gibbs Free Energy 0.207643 Eh
Sum of electronic and zero-point Energies -1647.026502 Eh
Sum of electronic and thermal Energies -1647.008870 Eh
Sum of electronic and thermal Enthalpies -1647.007926 Eh
Sum of electronic and thermal Free Energies -1647.074325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2919 2.4336 -0.8166 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6172 -124.0336 -123.6973 8.4606 -1.3479 -0.8513

JOB |

Energies

Energy Value Units
SCF Done: -1647.28196866 Eh

Energy Value Units
HF -1647.2819687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2919 2.4337 -0.8166 4.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6172 -124.0336 -123.6973 8.4606 -1.3479 -0.8513

JOB |

Energies

Energy Value Units
SCF Done: -1647.28196866 Eh

Energy Value Units
HF -1647.2819687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2919 2.4337 -0.8166 4.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6172 -124.0336 -123.6973 8.4606 -1.3479 -0.8513

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1647.34378511 Eh

Energy Value Units
HF -1647.3437851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2047 2.3791 -0.8247 4.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9513 -123.7301 -123.3773 8.2754 -1.4346 -0.8079

Report data Creative Commons License
This HTML file Creative Commons License