GENERAL INFO

Title: triticonazole_E_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431733
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20ClN3O
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: -1359.81606504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7018 -3.2140 0.5404 4.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2631 -142.7459 -138.6040 -0.2355 3.5440 -1.6469

JOB |

Energies

Energy Value Units
SCF Done: -1359.81606504 Eh
Zero-point correction 0.345088 Eh
Thermal correction to Energy 0.365257 Eh
Thermal correction to Enthalpy 0.366201 Eh
Thermal correction to Gibbs Free Energy 0.295075 Eh
Sum of electronic and zero-point Energies -1359.470977 Eh
Sum of electronic and thermal Energies -1359.450808 Eh
Sum of electronic and thermal Enthalpies -1359.449864 Eh
Sum of electronic and thermal Free Energies -1359.520990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7018 -3.2140 0.5404 4.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2631 -142.7459 -138.6040 -0.2355 3.5440 -1.6469

JOB |

Energies

Energy Value Units
SCF Done: -1359.81606504 Eh

Energy Value Units
HF -1359.816065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7018 -3.2140 0.5404 4.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2631 -142.7459 -138.6040 -0.2355 3.5440 -1.6469

JOB |

Energies

Energy Value Units
SCF Done: -1359.81606504 Eh

Energy Value Units
HF -1359.816065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7018 -3.2140 0.5404 4.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2631 -142.7459 -138.6040 -0.2355 3.5440 -1.6469

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.88086088 Eh

Energy Value Units
HF -1359.8808609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6358 -3.1239 0.4992 4.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0606 -142.5283 -138.1804 -0.1972 3.5709 -1.6146

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