GENERAL INFO

Title: hexaconazole_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432270
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: -1703.90302178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0034 -0.2037 0.5752 2.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5841 -138.8727 -130.5075 2.8124 -6.3742 -2.5243

JOB |

Energies

Energy Value Units
SCF Done: -1703.90302178 Eh
Zero-point correction 0.296472 Eh
Thermal correction to Energy 0.315591 Eh
Thermal correction to Enthalpy 0.316536 Eh
Thermal correction to Gibbs Free Energy 0.246633 Eh
Sum of electronic and zero-point Energies -1703.606549 Eh
Sum of electronic and thermal Energies -1703.587430 Eh
Sum of electronic and thermal Enthalpies -1703.586486 Eh
Sum of electronic and thermal Free Energies -1703.656388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0034 -0.2037 0.5752 2.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5841 -138.8727 -130.5075 2.8124 -6.3742 -2.5243

JOB |

Energies

Energy Value Units
SCF Done: -1703.90302178 Eh

Energy Value Units
HF -1703.9030218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0034 -0.2037 0.5752 2.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5841 -138.8727 -130.5075 2.8124 -6.3742 -2.5243

JOB |

Energies

Energy Value Units
SCF Done: -1703.90302178 Eh

Energy Value Units
HF -1703.9030218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0034 -0.2037 0.5752 2.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5841 -138.8727 -130.5075 2.8124 -6.3742 -2.5243

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1703.96565244 Eh

Energy Value Units
HF -1703.9656524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0148 -0.2105 0.5375 2.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9577 -138.3951 -130.2041 2.6678 -6.0742 -2.4154

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