GENERAL INFO

Title: triticonazole_Z_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431722
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: -1359.82316585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8917 -1.7159 -2.0414 3.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4808 -146.5331 -133.8453 -1.9565 -9.3784 8.4597

JOB |

Energies

Energy Value Units
SCF Done: -1359.82316585 Eh
Zero-point correction 0.345829 Eh
Thermal correction to Energy 0.365652 Eh
Thermal correction to Enthalpy 0.366597 Eh
Thermal correction to Gibbs Free Energy 0.295981 Eh
Sum of electronic and zero-point Energies -1359.477337 Eh
Sum of electronic and thermal Energies -1359.457513 Eh
Sum of electronic and thermal Enthalpies -1359.456569 Eh
Sum of electronic and thermal Free Energies -1359.527185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8917 -1.7159 -2.0414 3.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4808 -146.5331 -133.8453 -1.9565 -9.3784 8.4597

JOB |

Energies

Energy Value Units
SCF Done: -1359.82316585 Eh

Energy Value Units
HF -1359.8231658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8917 -1.7159 -2.0414 3.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4808 -146.5331 -133.8453 -1.9565 -9.3784 8.4597

JOB |

Energies

Energy Value Units
SCF Done: -1359.82316585 Eh

Energy Value Units
HF -1359.8231658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8917 -1.7159 -2.0414 3.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4808 -146.5331 -133.8453 -1.9565 -9.3784 8.4597

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.88843008 Eh

Energy Value Units
HF -1359.8884301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9028 -1.6937 -1.9669 3.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2177 -145.9806 -133.6331 -1.9405 -9.1054 8.1318

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