GENERAL INFO

Title: hexaconazole_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432271
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: -1703.90149643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4314 -0.2594 0.4300 0.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6790 -134.5056 -132.4296 -1.9811 2.1999 -1.0957

JOB |

Energies

Energy Value Units
SCF Done: -1703.90149643 Eh
Zero-point correction 0.296208 Eh
Thermal correction to Energy 0.315438 Eh
Thermal correction to Enthalpy 0.316382 Eh
Thermal correction to Gibbs Free Energy 0.246476 Eh
Sum of electronic and zero-point Energies -1703.605289 Eh
Sum of electronic and thermal Energies -1703.586058 Eh
Sum of electronic and thermal Enthalpies -1703.585114 Eh
Sum of electronic and thermal Free Energies -1703.655021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4314 -0.2594 0.4300 0.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6790 -134.5056 -132.4296 -1.9811 2.1999 -1.0957

JOB |

Energies

Energy Value Units
SCF Done: -1703.90149643 Eh

Energy Value Units
HF -1703.9014964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4314 -0.2594 0.4300 0.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6790 -134.5056 -132.4296 -1.9811 2.1999 -1.0957

JOB |

Energies

Energy Value Units
SCF Done: -1703.90149643 Eh

Energy Value Units
HF -1703.9014964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4314 -0.2594 0.4300 0.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6790 -134.5056 -132.4296 -1.9811 2.1999 -1.0957

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1703.96389659 Eh

Energy Value Units
HF -1703.9638966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4196 -0.2693 0.4009 0.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0943 -134.0721 -132.0282 -1.9011 2.1679 -1.0658

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