GENERAL INFO

Title: triadimenol_RS_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431786
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18ClN3O2
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: -1319.51344741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0966 -3.3378 0.6847 3.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3124 -133.9344 -125.5699 -7.2129 5.4224 7.5150

JOB |

Energies

Energy Value Units
SCF Done: -1319.51344741 Eh
Zero-point correction 0.308725 Eh
Thermal correction to Energy 0.327921 Eh
Thermal correction to Enthalpy 0.328865 Eh
Thermal correction to Gibbs Free Energy 0.258886 Eh
Sum of electronic and zero-point Energies -1319.204722 Eh
Sum of electronic and thermal Energies -1319.185526 Eh
Sum of electronic and thermal Enthalpies -1319.184582 Eh
Sum of electronic and thermal Free Energies -1319.254562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0966 -3.3378 0.6847 3.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3124 -133.9344 -125.5699 -7.2129 5.4224 7.5150

JOB |

Energies

Energy Value Units
SCF Done: -1319.51344741 Eh

Energy Value Units
HF -1319.5134474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0966 -3.3378 0.6847 3.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3124 -133.9344 -125.5699 -7.2129 5.4224 7.5150

JOB |

Energies

Energy Value Units
SCF Done: -1319.51344741 Eh

Energy Value Units
HF -1319.5134474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0966 -3.3378 0.6847 3.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3124 -133.9344 -125.5699 -7.2129 5.4224 7.5150

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.57700127 Eh

Energy Value Units
HF -1319.5770013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1894 -3.2762 0.6008 3.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8319 -133.5773 -125.1844 -7.1153 5.1339 7.2178

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