GENERAL INFO

Title: triadimenol_RS_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431777
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1319.53394550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8748 -5.1383 0.9150 5.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0573 -139.0326 -123.3547 -8.1796 6.7241 10.1799

JOB |

Energies

Energy Value Units
SCF Done: -1319.53394550 Eh
Zero-point correction 0.308069 Eh
Thermal correction to Energy 0.327347 Eh
Thermal correction to Enthalpy 0.328291 Eh
Thermal correction to Gibbs Free Energy 0.258558 Eh
Sum of electronic and zero-point Energies -1319.225877 Eh
Sum of electronic and thermal Energies -1319.206599 Eh
Sum of electronic and thermal Enthalpies -1319.205654 Eh
Sum of electronic and thermal Free Energies -1319.275387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8748 -5.1383 0.9150 5.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0573 -139.0326 -123.3547 -8.1796 6.7241 10.1799

JOB |

Energies

Energy Value Units
SCF Done: -1319.53394550 Eh

Energy Value Units
HF -1319.5339455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8748 -5.1383 0.9150 5.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0573 -139.0326 -123.3547 -8.1796 6.7242 10.1799

JOB |

Energies

Energy Value Units
SCF Done: -1319.53394550 Eh

Energy Value Units
HF -1319.5339455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8748 -5.1383 0.9150 5.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0573 -139.0326 -123.3547 -8.1796 6.7242 10.1799

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.59618263 Eh

Energy Value Units
HF -1319.5961826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0068 -5.0782 0.7966 5.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9071 -138.6799 -123.0294 -8.0650 6.4790 9.9162

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