GENERAL INFO

Title: triadimenol_RS_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431774
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: -1319.53284074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4323 -1.3047 4.5890 4.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6019 -139.5606 -120.6368 0.1076 9.5420 -3.4691

JOB |

Energies

Energy Value Units
SCF Done: -1319.53284074 Eh
Zero-point correction 0.308403 Eh
Thermal correction to Energy 0.327424 Eh
Thermal correction to Enthalpy 0.328368 Eh
Thermal correction to Gibbs Free Energy 0.259515 Eh
Sum of electronic and zero-point Energies -1319.224438 Eh
Sum of electronic and thermal Energies -1319.205417 Eh
Sum of electronic and thermal Enthalpies -1319.204473 Eh
Sum of electronic and thermal Free Energies -1319.273325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4323 -1.3047 4.5890 4.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6019 -139.5605 -120.6368 0.1076 9.5420 -3.4691

JOB |

Energies

Energy Value Units
SCF Done: -1319.53284074 Eh

Energy Value Units
HF -1319.5328407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4323 -1.3047 4.5890 4.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6019 -139.5606 -120.6368 0.1076 9.5420 -3.4691

JOB |

Energies

Energy Value Units
SCF Done: -1319.53284074 Eh

Energy Value Units
HF -1319.5328407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4323 -1.3047 4.5890 4.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6019 -139.5606 -120.6368 0.1076 9.5420 -3.4691

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.59506029 Eh

Energy Value Units
HF -1319.5950603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5265 -1.3340 4.4250 4.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6671 -139.0321 -120.3584 -0.0722 9.2563 -3.3602

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