GENERAL INFO

Title: triadimenol_RS_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431773
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: -1319.53234659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7811 -2.1027 1.8866 3.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4108 -137.3639 -126.8216 0.6396 5.5851 4.9775

JOB |

Energies

Energy Value Units
SCF Done: -1319.53234659 Eh
Zero-point correction 0.307979 Eh
Thermal correction to Energy 0.327266 Eh
Thermal correction to Enthalpy 0.328211 Eh
Thermal correction to Gibbs Free Energy 0.258264 Eh
Sum of electronic and zero-point Energies -1319.224368 Eh
Sum of electronic and thermal Energies -1319.205080 Eh
Sum of electronic and thermal Enthalpies -1319.204136 Eh
Sum of electronic and thermal Free Energies -1319.274083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7811 -2.1026 1.8866 3.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4108 -137.3639 -126.8216 0.6396 5.5851 4.9774

JOB |

Energies

Energy Value Units
SCF Done: -1319.53234659 Eh

Energy Value Units
HF -1319.5323466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7811 -2.1027 1.8866 3.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4108 -137.3639 -126.8216 0.6396 5.5851 4.9775

JOB |

Energies

Energy Value Units
SCF Done: -1319.53234659 Eh

Energy Value Units
HF -1319.5323466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7811 -2.1027 1.8866 3.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4108 -137.3639 -126.8216 0.6396 5.5851 4.9775

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.59468689 Eh

Energy Value Units
HF -1319.5946869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8552 -2.1376 1.7386 3.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6193 -136.9923 -126.3773 0.4565 5.3422 4.8695

Report data Creative Commons License
This HTML file Creative Commons License