GENERAL INFO

Title: hexaconazole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432269
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17Cl2N3O
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: -1703.90253969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9014 -0.2741 0.7984 2.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9762 -140.2789 -128.9159 3.2175 5.6587 1.6600

JOB |

Energies

Energy Value Units
SCF Done: -1703.90253969 Eh
Zero-point correction 0.296429 Eh
Thermal correction to Energy 0.315565 Eh
Thermal correction to Enthalpy 0.316509 Eh
Thermal correction to Gibbs Free Energy 0.246553 Eh
Sum of electronic and zero-point Energies -1703.606111 Eh
Sum of electronic and thermal Energies -1703.586975 Eh
Sum of electronic and thermal Enthalpies -1703.586031 Eh
Sum of electronic and thermal Free Energies -1703.655987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9014 -0.2741 0.7984 2.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9762 -140.2789 -128.9159 3.2175 5.6587 1.6600

JOB |

Energies

Energy Value Units
SCF Done: -1703.90253969 Eh

Energy Value Units
HF -1703.9025397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9014 -0.2741 0.7984 2.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9762 -140.2789 -128.9159 3.2175 5.6587 1.6600

JOB |

Energies

Energy Value Units
SCF Done: -1703.90253969 Eh

Energy Value Units
HF -1703.9025397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9014 -0.2741 0.7984 2.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9762 -140.2789 -128.9159 3.2175 5.6587 1.6600

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1703.96520382 Eh

Energy Value Units
HF -1703.9652038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9198 -0.2782 0.7648 2.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3920 -139.7156 -128.6647 3.0289 5.3989 1.5820

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