GENERAL INFO

Title: triadimenol_RR_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431791
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: -1319.53292695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5193 -4.3438 1.5477 4.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6526 -132.0473 -125.2928 -2.8629 9.6633 9.8369

JOB |

Energies

Energy Value Units
SCF Done: -1319.53292695 Eh
Zero-point correction 0.308141 Eh
Thermal correction to Energy 0.327306 Eh
Thermal correction to Enthalpy 0.328250 Eh
Thermal correction to Gibbs Free Energy 0.259348 Eh
Sum of electronic and zero-point Energies -1319.224786 Eh
Sum of electronic and thermal Energies -1319.205621 Eh
Sum of electronic and thermal Enthalpies -1319.204677 Eh
Sum of electronic and thermal Free Energies -1319.273579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5193 -4.3438 1.5477 4.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6526 -132.0473 -125.2928 -2.8629 9.6633 9.8369

JOB |

Energies

Energy Value Units
SCF Done: -1319.53292695 Eh

Energy Value Units
HF -1319.5329269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5193 -4.3438 1.5477 4.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6526 -132.0473 -125.2928 -2.8629 9.6633 9.8369

JOB |

Energies

Energy Value Units
SCF Done: -1319.53292695 Eh

Energy Value Units
HF -1319.5329269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5193 -4.3438 1.5477 4.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6526 -132.0473 -125.2928 -2.8629 9.6633 9.8368

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.59498270 Eh

Energy Value Units
HF -1319.5949827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6272 -4.3535 1.4300 4.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7355 -131.6742 -124.9217 -2.8428 9.3357 9.6561

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