GENERAL INFO

Title: imazalil_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432253
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: -1647.28267246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8999 0.4868 0.9377 3.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7853 -121.9301 -124.4318 -2.2662 9.3712 -2.6169

JOB |

Energies

Energy Value Units
SCF Done: -1647.28267246 Eh
Zero-point correction 0.255301 Eh
Thermal correction to Energy 0.273104 Eh
Thermal correction to Enthalpy 0.274048 Eh
Thermal correction to Gibbs Free Energy 0.206488 Eh
Sum of electronic and zero-point Energies -1647.027371 Eh
Sum of electronic and thermal Energies -1647.009569 Eh
Sum of electronic and thermal Enthalpies -1647.008625 Eh
Sum of electronic and thermal Free Energies -1647.076185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8999 0.4868 0.9377 3.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7853 -121.9301 -124.4318 -2.2662 9.3712 -2.6169

JOB |

Energies

Energy Value Units
SCF Done: -1647.28267246 Eh

Energy Value Units
HF -1647.2826725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8999 0.4868 0.9377 3.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7853 -121.9301 -124.4318 -2.2662 9.3712 -2.6169

JOB |

Energies

Energy Value Units
SCF Done: -1647.28267246 Eh

Energy Value Units
HF -1647.2826725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8999 0.4868 0.9377 3.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7853 -121.9301 -124.4318 -2.2662 9.3712 -2.6169

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1647.34438143 Eh

Energy Value Units
HF -1647.3443814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8288 0.4942 0.8613 2.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0745 -121.7163 -124.0321 -2.1097 8.9719 -2.5218

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