GENERAL INFO

Title: imazalil_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432256
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: -1647.28221900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5736 0.7481 0.7518 3.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4810 -120.5190 -124.7531 -2.5863 9.3148 -1.8786

JOB |

Energies

Energy Value Units
SCF Done: -1647.28221900 Eh
Zero-point correction 0.255427 Eh
Thermal correction to Energy 0.273080 Eh
Thermal correction to Enthalpy 0.274025 Eh
Thermal correction to Gibbs Free Energy 0.207562 Eh
Sum of electronic and zero-point Energies -1647.026792 Eh
Sum of electronic and thermal Energies -1647.009139 Eh
Sum of electronic and thermal Enthalpies -1647.008194 Eh
Sum of electronic and thermal Free Energies -1647.074657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5736 0.7481 0.7518 3.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4809 -120.5190 -124.7531 -2.5863 9.3148 -1.8786

JOB |

Energies

Energy Value Units
SCF Done: -1647.28221900 Eh

Energy Value Units
HF -1647.282219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5736 0.7481 0.7518 3.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4809 -120.5190 -124.7531 -2.5863 9.3148 -1.8786

JOB |

Energies

Energy Value Units
SCF Done: -1647.28221900 Eh

Energy Value Units
HF -1647.282219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5736 0.7481 0.7518 3.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4809 -120.5190 -124.7531 -2.5863 9.3148 -1.8786

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1647.34404962 Eh

Energy Value Units
HF -1647.3440496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4832 0.7539 0.6871 3.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7376 -120.3215 -124.3949 -2.4043 8.8779 -1.7949

Report data Creative Commons License
This HTML file Creative Commons License