GENERAL INFO

Title: triadimenol_RS_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431775
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

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Energies

Energy Value Units
SCF Done: -1319.53284111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4313 -1.3048 4.5887 4.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5987 -139.5638 -120.6421 0.1036 9.5341 -3.4696

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Energies

Energy Value Units
SCF Done: -1319.53284111 Eh
Zero-point correction 0.308408 Eh
Thermal correction to Energy 0.327428 Eh
Thermal correction to Enthalpy 0.328372 Eh
Thermal correction to Gibbs Free Energy 0.259521 Eh
Sum of electronic and zero-point Energies -1319.224433 Eh
Sum of electronic and thermal Energies -1319.205413 Eh
Sum of electronic and thermal Enthalpies -1319.204469 Eh
Sum of electronic and thermal Free Energies -1319.273320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4313 -1.3048 4.5887 4.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5987 -139.5638 -120.6421 0.1036 9.5341 -3.4696

JOB |

Energies

Energy Value Units
SCF Done: -1319.53284111 Eh

Energy Value Units
HF -1319.5328411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4313 -1.3048 4.5887 4.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5987 -139.5639 -120.6421 0.1036 9.5341 -3.4696

JOB |

Energies

Energy Value Units
SCF Done: -1319.53284111 Eh

Energy Value Units
HF -1319.5328411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4313 -1.3048 4.5887 4.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5987 -139.5639 -120.6421 0.1036 9.5341 -3.4696

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1319.59506184 Eh

Energy Value Units
HF -1319.5950618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5254 -1.3341 4.4246 4.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6643 -139.0353 -120.3635 -0.0761 9.2486 -3.3607

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