GENERAL INFO

Title: triticonazole_E_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431735
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: -1359.81960465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7963 0.6718 1.7436 5.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2377 -143.1492 -137.6709 -4.0723 -2.8509 1.1833

JOB |

Energies

Energy Value Units
SCF Done: -1359.81960465 Eh
Zero-point correction 0.345736 Eh
Thermal correction to Energy 0.365408 Eh
Thermal correction to Enthalpy 0.366352 Eh
Thermal correction to Gibbs Free Energy 0.297668 Eh
Sum of electronic and zero-point Energies -1359.473869 Eh
Sum of electronic and thermal Energies -1359.454197 Eh
Sum of electronic and thermal Enthalpies -1359.453252 Eh
Sum of electronic and thermal Free Energies -1359.521937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7963 0.6718 1.7436 5.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2377 -143.1492 -137.6709 -4.0723 -2.8509 1.1833

JOB |

Energies

Energy Value Units
SCF Done: -1359.81960465 Eh

Energy Value Units
HF -1359.8196046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7963 0.6718 1.7436 5.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2377 -143.1492 -137.6709 -4.0723 -2.8510 1.1833

JOB |

Energies

Energy Value Units
SCF Done: -1359.81960465 Eh

Energy Value Units
HF -1359.8196046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7963 0.6718 1.7436 5.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2377 -143.1492 -137.6709 -4.0723 -2.8510 1.1833

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.88447540 Eh

Energy Value Units
HF -1359.8844754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7315 0.6391 1.6789 5.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1168 -142.6604 -137.4162 -3.9770 -2.6728 1.1283

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