GENERAL INFO

Title: triadimenol_RS_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431776
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: -1319.53210151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2893 -3.9375 1.7366 6.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3324 -140.1446 -126.7185 -5.5088 2.8988 7.4923

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Energies

Energy Value Units
SCF Done: -1319.53210151 Eh
Zero-point correction 0.307863 Eh
Thermal correction to Energy 0.327233 Eh
Thermal correction to Enthalpy 0.328178 Eh
Thermal correction to Gibbs Free Energy 0.258189 Eh
Sum of electronic and zero-point Energies -1319.224239 Eh
Sum of electronic and thermal Energies -1319.204868 Eh
Sum of electronic and thermal Enthalpies -1319.203924 Eh
Sum of electronic and thermal Free Energies -1319.273912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2893 -3.9375 1.7366 6.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3324 -140.1446 -126.7185 -5.5088 2.8988 7.4923

JOB |

Energies

Energy Value Units
SCF Done: -1319.53210151 Eh

Energy Value Units
HF -1319.5321015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2893 -3.9375 1.7366 6.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3324 -140.1446 -126.7185 -5.5088 2.8988 7.4923

JOB |

Energies

Energy Value Units
SCF Done: -1319.53210151 Eh

Energy Value Units
HF -1319.5321015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2893 -3.9375 1.7366 6.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3324 -140.1446 -126.7185 -5.5088 2.8988 7.4923

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.59439316 Eh

Energy Value Units
HF -1319.5943932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3134 -3.9153 1.5831 6.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7991 -139.7669 -126.2697 -5.5311 2.7422 7.3003

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