GENERAL INFO

Title: triticonazole_Z_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431721
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: -1359.82316504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8898 -1.5959 2.2535 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6623 -138.4503 -140.1943 1.9496 -8.7325 -6.3401

JOB |

Energies

Energy Value Units
SCF Done: -1359.82316504 Eh
Zero-point correction 0.346008 Eh
Thermal correction to Energy 0.365712 Eh
Thermal correction to Enthalpy 0.366656 Eh
Thermal correction to Gibbs Free Energy 0.296620 Eh
Sum of electronic and zero-point Energies -1359.477157 Eh
Sum of electronic and thermal Energies -1359.457453 Eh
Sum of electronic and thermal Enthalpies -1359.456509 Eh
Sum of electronic and thermal Free Energies -1359.526545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8898 -1.5959 2.2535 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6623 -138.4503 -140.1943 1.9496 -8.7325 -6.3401

JOB |

Energies

Energy Value Units
SCF Done: -1359.82316504 Eh

Energy Value Units
HF -1359.823165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8898 -1.5959 2.2535 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6623 -138.4503 -140.1943 1.9496 -8.7325 -6.3401

JOB |

Energies

Energy Value Units
SCF Done: -1359.82316504 Eh

Energy Value Units
HF -1359.823165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8898 -1.5959 2.2535 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6623 -138.4503 -140.1943 1.9496 -8.7325 -6.3401

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.88839223 Eh

Energy Value Units
HF -1359.8883922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9027 -1.5617 2.1721 3.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3658 -138.2459 -139.6622 1.9466 -8.4813 -6.0954

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