GENERAL INFO

Title: triticonazole_E_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431734
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
-3.7027 -3.2141 0.5401 4.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2638 -142.7445 -138.6040 -0.2361 3.5447 -1.6473

JOB |

Energies

Energy Value Units
SCF Done: -1359.81606504 Eh
Zero-point correction 0.345089 Eh
Thermal correction to Energy 0.365257 Eh
Thermal correction to Enthalpy 0.366202 Eh
Thermal correction to Gibbs Free Energy 0.295075 Eh
Sum of electronic and zero-point Energies -1359.470976 Eh
Sum of electronic and thermal Energies -1359.450808 Eh
Sum of electronic and thermal Enthalpies -1359.449863 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
-3.7027 -3.2141 0.5401 4.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2638 -142.7445 -138.6040 -0.2361 3.5447 -1.6473

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
-3.7027 -3.2141 0.5401 4.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2638 -142.7445 -138.6040 -0.2361 3.5447 -1.6473

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
-3.7027 -3.2141 0.5401 4.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2638 -142.7445 -138.6040 -0.2361 3.5447 -1.6473

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.88086072 Eh

Energy Value Units
HF -1359.8808607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6367 -3.1240 0.4989 4.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0613 -142.5269 -138.1804 -0.1978 3.5715 -1.6150

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